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

C26H32F2N6O3 — CID 167458441

IUPAC5-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
SMILESCC(O)CCn1c(=O)n(C)c2ccc(Nc3nc(N4C[C@H](CCO)[C@@H](F)[C@H](C)C4)c(C#N)cc3F)cc21
InChIInChI=1S/C26H32F2N6O3/c1-15-13-33(14-17(7-9-35)23(15)28)25-18(12-29)10-20(27)24(31-25)30-19-4-5-21-22(11-19)34(8-6-16(2)36)26(37)32(21)3/h4-5,10-11,15-17,23,35-36H,6-9,13-14H2,1-3H3,(H,30,31)/t15-,16?,17+,23+/m1/s1
InChIKeyCPZZRHCYLBAURI-DEPBDQKVSA-N
MW514.58 g/mol
LogP3.05
Rot. Bonds8

About 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

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 (PubChem CID 167458441) has the molecular formula C26H32F2N6O3 and a molecular weight of 514.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID167458441
Molecular FormulaC26H32F2N6O3
Molecular Weight514.58 g/mol
Exact Mass514.25
IUPAC Name5-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
SMILESCC(O)CCn1c(=O)n(C)c2ccc(Nc3nc(N4C[C@H](CCO)[C@@H](F)[C@H](C)C4)c(C#N)cc3F)cc21
InChIInChI=1S/C26H32F2N6O3/c1-15-13-33(14-17(7-9-35)23(15)28)25-18(12-29)10-20(27)24(31-25)30-19-4-5-21-22(11-19)34(8-6-16(2)36)26(37)32(21)3/h4-5,10-11,15-17,23,35-36H,6-9,13-14H2,1-3H3,(H,30,31)/t15-,16?,17+,23+/m1/s1
InChIKeyCPZZRHCYLBAURI-DEPBDQKVSA-N
XLogP3.05
TPSA119.34 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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-chloro-4-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]-6-propanoylpyridine-3-carbonitrile
CID 157479605
6-chloro-5-cyano-4-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]-N-methylpyridine-2-carboxamide
CID 135385856
5-[(2,5-dichloro-4-pyridinyl)amino]-3-[(3R)-3-hydroxybutyl]-1-methylbenzimidazol-2-one
CID 142478663
7-[[3-(3-hydroxybutyl)-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 174202487
7-[[3-[(3R)-3-hydroxybutyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 174161068
2-[6-[[3-chloro-5-cyano-6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 175853296
methyl 4-[6-[(5-chloro-2-methylpyrimidin-4-yl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
CID 135386982
4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)amino]pyrimidine-5-carbonitrile
CID 135386159
methyl 4-[6-[[2-chloro-3-cyano-6-(dimethylcarbamoyl)-4-pyridinyl]amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-methylbutanoate
CID 135386739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)CCn1c(=O)n(C)c2ccc(Nc3nc(N4C[C@H](CCO)[C@@H](F)[C@H](C)C4)c(C#N)cc3F)cc21.
What is the InChIKey of 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?
The InChIKey is CPZZRHCYLBAURI-DEPBDQKVSA-N. The full InChI is InChI=1S/C26H32F2N6O3/c1-15-13-33(14-17(7-9-35)23(15)28)25-18(12-29)10-20(27)24(31-25)30-19-4-5-21-22(11-19)34(8-6-16(2)36)26(37)32(21)3/h4-5,10-11,15-17,23,35-36H,6-9,13-14H2,1-3H3,(H,30,31)/t15-,16?,17+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 514.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167458441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).