ISDA: 37OB

A1DQD
SO4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DQD

IUPAC Name: (7R)-N-(3-{1-(2-fluoro-2-methylpropyl)-3-[3-(trifluoromethyl)azetidin-1-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl}-1H-pyrazol-4-yl)-7-hydroxy-7-(trifluoromethyl)-4-azaspiro[2.5]octane-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1c[nH]nc1-c1cc2[nH]nc(N3CCC3)c2cn1)N1CCCCC12CC2

InChI: InChI=1S/C20H24N8O/c29-19(28-9-2-1-4-20(28)5-6-20)23-16-12-22-25-17(16)15-10-14-13(11-21-15)18(26-24-14)27-7-3-8-27/h10-12H,1-9H2,(H,22,25)(H,23,29)(H,24,26)

InChI Key: YXYXXDVSIWSRFS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H29 F7 N8 O2

Molecular weight: 618.550

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(7R)-N-(3-{1-(2-fluoro-2-methylpropyl)-3-[3-(trifluoromethyl)azetidin-1-yl]-1H-pyrazolo[4,3-c]pyridin-6-yl}-1H-pyrazol-4-yl)-7-hydroxy-7-(trifluoromethyl)-4-azaspiro[2.5]octane-4-carboxamide
OpenEye OEToolkits	3.1.0.0	(7~{R})-~{N}-[3-[1-(2-fluoranyl-2-methyl-propyl)-3-[3-(trifluoromethyl)azetidin-1-yl]pyrazolo[4,3-c]pyridin-6-yl]-1~{H}-pyrazol-4-yl]-7-oxidanyl-7-(trifluoromethyl)-4-azaspiro[2.5]octane-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)C1(O)CC2(CC2)N(CC1)C(=O)Nc1c[NH]nc1c1ncc2c(c1)n(CC(C)(C)F)nc2N1CC(C1)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C26H29F7N8O2/c1-22(2,27)13-41-18-7-16(34-8-15(18)20(38-41)39-10-14(11-39)25(28,29)30)19-17(9-35-37-19)36-21(42)40-6-5-24(43,26(31,32)33)12-23(40)3-4-23/h7-9,14,43H,3-6,10-13H2,1-2H3,(H,35,37)(H,36,42)/t24-/m1/s1
InChIKey	InChI	1.06	PYFJFNDFGNQMQW-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(F)Cn1nc(N2CC(C2)C(F)(F)F)c3cnc(cc13)c4n[nH]cc4NC(=O)N5CC[C@@](O)(CC56CC6)C(F)(F)F
SMILES	CACTVS	3.385	CC(C)(F)Cn1nc(N2CC(C2)C(F)(F)F)c3cnc(cc13)c4n[nH]cc4NC(=O)N5CC[C](O)(CC56CC6)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)(Cn1c2cc(ncc2c(n1)N3CC(C3)C(F)(F)F)c4c(c[nH]n4)NC(=O)N5CC[C@@](CC56CC6)(C(F)(F)F)O)F
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)(Cn1c2cc(ncc2c(n1)N3CC(C3)C(F)(F)F)c4c(c[nH]n4)NC(=O)N5CCC(CC56CC6)(C(F)(F)F)O)F

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