6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide

C21H23ClF3N3O2 — CID 118566652

IUPAC6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC1(O)CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12
InChIInChI=1S/C21H23ClF3N3O2/c22-15-2-3-16-14(1-4-17(27-16)28-10-5-13(23)11-28)18(15)19(29)26-12-20(30)6-8-21(24,25)9-7-20/h1-4,13,30H,5-12H2,(H,26,29)/t13-/m0/s1
InChIKeyWCPRJMOSCPBMJT-ZDUSSCGKSA-N
MW441.88 g/mol
LogP4.11
Rot. Bonds4

About 6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide

6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide (PubChem CID 118566652) has the molecular formula C21H23ClF3N3O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is 6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide
PubChem CID118566652
Molecular FormulaC21H23ClF3N3O2
Molecular Weight441.88 g/mol
Exact Mass441.14
IUPAC Name6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC1(O)CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12
InChIInChI=1S/C21H23ClF3N3O2/c22-15-2-3-16-14(1-4-17(27-16)28-10-5-13(23)11-28)18(15)19(29)26-12-20(30)6-8-21(24,25)9-7-20/h1-4,13,30H,5-12H2,(H,26,29)/t13-/m0/s1
InChIKeyWCPRJMOSCPBMJT-ZDUSSCGKSA-N
XLogP4.11
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide 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

2-(azetidin-1-yl)-6-chloro-N-[[(1S)-3,3-difluoro-1-hydroxycyclohexyl]methyl]quinoline-5-carboxamide
CID 118566648
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566547
6-chloro-N-[[(3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)quinoline-5-carboxamide
CID 144973444
6-chloro-N-[[(1R,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-5-carboxamide
CID 67246033
1-[5-(1-adamantylmethylcarbamoyl)-6-chloroquinolin-2-yl]-4-methylpiperidine-4-carboxylic acid
CID 11540527
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 76709189
6-chloro-2-[(3S)-3-(2-hydroxypropyl)pyrrolidin-1-yl]quinoline-5-carboxylic acid
CID 118559729
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(fluoromethyl)pyrimidin-5-yl]ethyl]-2-[3-(hydroxymethyl)azetidin-1-yl]quinoline-5-carboxamide
CID 143883920
2-[(3S)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228319
2-[(3R)-3-aminopiperidin-1-yl]-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228332
6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide
CID 144973429
6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride
CID 68809668

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide (CID 118566652) is 6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide is O=C(NCC1(O)CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12.
What is the InChIKey of 6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide?
The InChIKey is WCPRJMOSCPBMJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23ClF3N3O2/c22-15-2-3-16-14(1-4-17(27-16)28-10-5-13(23)11-28)18(15)19(29)26-12-20(30)6-8-21(24,25)9-7-20/h1-4,13,30H,5-12H2,(H,26,29)/t13-/m0/s1.
What are the key properties of 6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide?
6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide has a molecular weight of 441.88 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 118566652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).