ISDA: 10PI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C68

IUPAC Name: Povorcitinib

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CC(n3cc(-c4cn[nH]c4)cn3)C2)cc1

InChI: InChI=1S/C15H15N5/c1-2-4-14(5-3-1)19-10-15(11-19)20-9-13(8-18-20)12-6-16-17-7-12/h1-9,15H,10-11H2,(H,16,17)

InChI Key: ACEIERLLYUOLJE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H22 F5 N7 O

Molecular weight: 507.459

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-{3-(cyanomethyl)-3-[(4M)-3',5'-dimethyl-1H,1'H-[4,4'-bipyrazol]-1-yl]azetidin-1-yl}-2,5-difluoro-N-[(2S)-1,1,1-trifluoropropan-2-yl]benzamide
OpenEye OEToolkits	3.1.0.0	4-[3-(cyanomethyl)-3-[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrazol-1-yl]azetidin-1-yl]-2,5-bis(fluoranyl)-~{N}-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1n[NH]c(C)c1c1cnn(c1)C1(CC#N)CN(C1)c1cc(F)c(cc1F)C(=O)NC(C)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C23H22F5N7O/c1-12-20(13(2)33-32-12)15-8-30-35(9-15)22(4-5-29)10-34(11-22)19-7-17(24)16(6-18(19)25)21(36)31-14(3)23(26,27)28/h6-9,14H,4,10-11H2,1-3H3,(H,31,36)(H,32,33)/t14-/m0/s1
InChIKey	InChI	1.06	MSGYSFWCPOBHEV-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](NC(=O)c1cc(F)c(cc1F)N2CC(CC#N)(C2)n3cc(cn3)c4c(C)[nH]nc4C)C(F)(F)F
SMILES	CACTVS	3.385	C[CH](NC(=O)c1cc(F)c(cc1F)N2CC(CC#N)(C2)n3cc(cn3)c4c(C)[nH]nc4C)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(c(n[nH]1)C)c2cnn(c2)C3(CN(C3)c4cc(c(cc4F)C(=O)N[C@@H](C)C(F)(F)F)F)CC#N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(c(n[nH]1)C)c2cnn(c2)C3(CN(C3)c4cc(c(cc4F)C(=O)NC(C)C(F)(F)F)F)CC#N

Chemical Database Mapping