2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile

C25H29F3N6O3 — CID 167458459

IUPAC2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESC[C@@H]1CN(c2nc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(F)cc2C#N)C[C@H](O)C1(F)F
InChIInChI=1S/C25H29F3N6O3/c1-14-12-33(13-20(35)25(14,27)28)22-15(11-29)9-17(26)21(31-22)30-16-5-6-18-19(10-16)34(23(36)32(18)4)8-7-24(2,3)37/h5-6,9-10,14,20,35,37H,7-8,12-13H2,1-4H3,(H,30,31)/t14-,20+/m1/s1
InChIKeyOQTGYVMPGOHLOY-VLIAUNLRSA-N
MW518.54 g/mol
LogP3.10
Rot. Bonds6

About 2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile

2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (PubChem CID 167458459) has the molecular formula C25H29F3N6O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
PubChem CID167458459
Molecular FormulaC25H29F3N6O3
Molecular Weight518.54 g/mol
Exact Mass518.23
IUPAC Name2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
SMILESC[C@@H]1CN(c2nc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(F)cc2C#N)C[C@H](O)C1(F)F
InChIInChI=1S/C25H29F3N6O3/c1-14-12-33(13-20(35)25(14,27)28)22-15(11-29)9-17(26)21(31-22)30-16-5-6-18-19(10-16)34(23(36)32(18)4)8-7-24(2,3)37/h5-6,9-10,14,20,35,37H,7-8,12-13H2,1-4H3,(H,30,31)/t14-,20+/m1/s1
InChIKeyOQTGYVMPGOHLOY-VLIAUNLRSA-N
XLogP3.10
TPSA119.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-[(3S,4S,5R)-4-fluoro-3-(2-hydroxyethyl)-5-methylpiperidin-1-yl]-6-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 167458441
tert-butyl N-[1-[5-chloro-3-cyano-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-2-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 167458324
2-[[(3S,5S)-1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]-4,4-difluoro-5-methylpiperidin-3-yl]methyl]isoindole-1,3-dione
CID 171525961
5-chloro-2-[(3S,5R)-4,4-difluoro-3-(2-hydroxyethyl)-5-methylpiperidin-1-yl]-6-[[4-[3-hydroxy-3-(methylamino)propyl]-1-methyl-2,3-dioxoquinoxalin-6-yl]amino]pyridine-3-carbonitrile
CID 174184402
5-[(5-chloro-2-methylsulfanylpyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386315
5-[(5-bromo-2-chloropyrimidin-4-yl)amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 153079393
5-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 177124072
5-[[5-chloro-2-(2,5-dimethylpyrazol-3-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
CID 135386185
5-[(2,5-dichloropyrimidin-4-yl)amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
CID 135387002
5-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-one
CID 150095221
1-[5-chloro-4-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrimidin-2-yl]pyrazole-4-carboxylic acid
CID 135386380
5-[[5-chloro-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1,3-bis(3-hydroxy-3-methylbutyl)benzimidazol-2-one
CID 135386588

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile (CID 167458459) is 2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is C[C@@H]1CN(c2nc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(F)cc2C#N)C[C@H](O)C1(F)F.
What is the InChIKey of 2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
The InChIKey is OQTGYVMPGOHLOY-VLIAUNLRSA-N. The full InChI is InChI=1S/C25H29F3N6O3/c1-14-12-33(13-20(35)25(14,27)28)22-15(11-29)9-17(26)21(31-22)30-16-5-6-18-19(10-16)34(23(36)32(18)4)8-7-24(2,3)37/h5-6,9-10,14,20,35,37H,7-8,12-13H2,1-4H3,(H,30,31)/t14-,20+/m1/s1.
What are the key properties of 2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile?
2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile has a molecular weight of 518.54 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-4,4-difluoro-3-hydroxy-5-methylpiperidin-1-yl]-5-fluoro-6-[[3-(3-hydroxy-3-methylbutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 167458459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).