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

C27H32ClF2N7O4 — CID 174184402

IUPAC5-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
SMILESCNC(O)CCn1c(=O)c(=O)n(C)c2ccc(Nc3nc(N4C[C@H](CCO)C(F)(F)[C@H](C)C4)c(C#N)cc3Cl)cc21
InChIInChI=1S/C27H32ClF2N7O4/c1-15-13-36(14-17(7-9-38)27(15,29)30)24-16(12-31)10-19(28)23(34-24)33-18-4-5-20-21(11-18)37(8-6-22(39)32-2)26(41)25(40)35(20)3/h4-5,10-11,15,17,22,32,38-39H,6-9,13-14H2,1-3H3,(H,33,34)/t15-,17+,22?/m1/s1
InChIKeyFXQZMLZKDLDCPS-QQROTITISA-N
MW592.05 g/mol
LogP2.38
Rot. Bonds9

About 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

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 (PubChem CID 174184402) has the molecular formula C27H32ClF2N7O4 and a molecular weight of 592.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID174184402
Molecular FormulaC27H32ClF2N7O4
Molecular Weight592.05 g/mol
Exact Mass591.22
IUPAC Name5-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
SMILESCNC(O)CCn1c(=O)c(=O)n(C)c2ccc(Nc3nc(N4C[C@H](CCO)C(F)(F)[C@H](C)C4)c(C#N)cc3Cl)cc21
InChIInChI=1S/C27H32ClF2N7O4/c1-15-13-36(14-17(7-9-38)27(15,29)30)24-16(12-31)10-19(28)23(34-24)33-18-4-5-20-21(11-18)37(8-6-22(39)32-2)26(41)25(40)35(20)3/h4-5,10-11,15,17,22,32,38-39H,6-9,13-14H2,1-3H3,(H,33,34)/t15-,17+,22?/m1/s1
InChIKeyFXQZMLZKDLDCPS-QQROTITISA-N
XLogP2.38
TPSA148.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.05
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

6-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-[3-hydroxy-3-(oxetan-3-ylamino)propyl]-1-methylquinoxaline-2,3-dione
CID 170736769
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
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
2-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-methylethanesulfonamide
CID 170736726
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
3-[7-[[5-chloro-2-[(3R,5S)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-[3-(dimethylamino)propyl]propanamide
CID 170736693
6-[[5-chloro-2-(4,4-difluoro-3,5-dimethylpiperidin-1-yl)pyrimidin-4-yl]amino]-4-(cyclobutylmethyl)-1-methylquinoxaline-2,3-dione
CID 170736713
3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1-methylazetidin-3-yl)propanamide
CID 170736745
2-[6-[[3-chloro-5-cyano-6-(3-hydroxy-5-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-[2-(dimethylamino)ethyl]-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 167458453
2-[6-[[2-[(3R,5S)-3-(2-aminoethyl)-4,4-difluoro-5-methylpiperidin-1-yl]-5-chloropyrimidin-4-yl]amino]-1-methyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
CID 171525960
3-[7-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-4-methyl-2,3-dioxoquinoxalin-1-yl]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 170736755
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(O)CCn1c(=O)c(=O)n(C)c2ccc(Nc3nc(N4C[C@H](CCO)C(F)(F)[C@H](C)C4)c(C#N)cc3Cl)cc21.
What is the InChIKey of 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?
The InChIKey is FXQZMLZKDLDCPS-QQROTITISA-N. The full InChI is InChI=1S/C27H32ClF2N7O4/c1-15-13-36(14-17(7-9-38)27(15,29)30)24-16(12-31)10-19(28)23(34-24)33-18-4-5-20-21(11-18)37(8-6-22(39)32-2)26(41)25(40)35(20)3/h4-5,10-11,15,17,22,32,38-39H,6-9,13-14H2,1-3H3,(H,33,34)/t15-,17+,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 592.05 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174184402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).