ISDA: 12LC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DI7

IUPAC Name: 1-(4-{(2R,3R)-1-[6-{4-[2-(3-methoxyoxetan-3-yl)-4-methylpyridin-3-yl]piperidin-1-yl}-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylazetidin-3-yl}piperazin-1-yl)propan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnc(C2COC2)c(C2CCN(c3cc(N4CC(N5CCNCC5)C4)ncn3)CC2)c1

InChI: InChI=1S/C24H33N7O/c1-2-21(24(26-5-1)19-15-32-16-19)18-3-8-30(9-4-18)22-12-23(28-17-27-22)31-13-20(14-31)29-10-6-25-7-11-29/h1-2,5,12,17-20,25H,3-4,6-11,13-16H2

InChI Key: LROZTYMHFLIGHN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C31 H42 F3 N7 O3

Molecular weight: 617.705

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 0

Rotatable Bonds: 11

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-(4-{(2R,3R)-1-[6-{4-[2-(3-methoxyoxetan-3-yl)-4-methylpyridin-3-yl]piperidin-1-yl}-2-(trifluoromethyl)pyrimidin-4-yl]-2-methylazetidin-3-yl}piperazin-1-yl)propan-1-one
OpenEye OEToolkits	3.1.0.0	1-[4-[(2~{R},3~{R})-1-[6-[4-[2-(3-methoxyoxetan-3-yl)-4-methyl-pyridin-3-yl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-azetidin-3-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	COC1(COC1)c1nccc(C)c1C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)N1CC(N2CCN(CC2)C(=O)CC)C1C
InChI	InChI	1.06	InChI=1S/C31H42F3N7O3/c1-5-26(42)40-14-12-38(13-15-40)23-17-41(21(23)3)25-16-24(36-29(37-25)31(32,33)34)39-10-7-22(8-11-39)27-20(2)6-9-35-28(27)30(43-4)18-44-19-30/h6,9,16,21-23H,5,7-8,10-15,17-19H2,1-4H3/t21-,23-/m1/s1
InChIKey	InChI	1.06	VKHKDCAORBYSMD-FYYLOGMGSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)[C@@H]2CN([C@@H]2C)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(C)ccnc5C6(COC6)OC
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)[CH]2CN([CH]2C)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(C)ccnc5C6(COC6)OC
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)[C@@H]2CN([C@@H]2C)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(ccnc5C6(COC6)OC)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCC(=O)N1CCN(CC1)C2CN(C2C)c3cc(nc(n3)C(F)(F)F)N4CCC(CC4)c5c(ccnc5C6(COC6)OC)C

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