6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide

C23H29ClFN3O2 — CID 144973451

IUPAC6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide
SMILESCC1CCCC(CNC(=O)c2c(Cl)ccc3nc(N4CC(F)CC4CO)ccc23)C1
InChIInChI=1S/C23H29ClFN3O2/c1-14-3-2-4-15(9-14)11-26-23(30)22-18-5-8-21(27-20(18)7-6-19(22)24)28-12-16(25)10-17(28)13-29/h5-8,14-17,29H,2-4,9-13H2,1H3,(H,26,30)
InChIKeyPVUMSKACIZXYQZ-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.35
Rot. Bonds5

About 6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide

6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide (PubChem CID 144973451) has the molecular formula C23H29ClFN3O2 and a molecular weight of 433.96 g/mol. Its IUPAC name is 6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide
PubChem CID144973451
Molecular FormulaC23H29ClFN3O2
Molecular Weight433.96 g/mol
Exact Mass433.19
IUPAC Name6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide
SMILESCC1CCCC(CNC(=O)c2c(Cl)ccc3nc(N4CC(F)CC4CO)ccc23)C1
InChIInChI=1S/C23H29ClFN3O2/c1-14-3-2-4-15(9-14)11-26-23(30)22-18-5-8-21(27-20(18)7-6-19(22)24)28-12-16(25)10-17(28)13-29/h5-8,14-17,29H,2-4,9-13H2,1H3,(H,26,30)
InChIKeyPVUMSKACIZXYQZ-UHFFFAOYSA-N
XLogP4.35
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide with MolForge

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Related Compounds

6-chloro-N-[(3-methylcyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide;N-methylmethanamine
CID 144973424
6-chloro-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide
CID 144973429
2-(2H-azet-1-yl)-6-chloro-N-(cyclohexylmethyl)quinoline-5-carboxamide
CID 141107223
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566547
6-chloro-N-(cyclohexylmethyl)-2-[(3S)-3-(2-hydroxyethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide;hydrochloride
CID 68809668
ethyl 1-[6-chloro-5-(cyclohexylmethylcarbamoyl)quinolin-2-yl]piperidine-4-carboxylate
CID 68809358
6-chloro-N-(cyclohexylmethyl)-2-[3-(2H-tetrazol-5-yl)azetidin-1-yl]quinoline-5-carboxamide
CID 11750655
6-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-2-[(3S)-3-fluoropyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566652
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
6-amino-N-[(3-methylcyclohexyl)methyl]pyridine-2-carboxamide
CID 103832143
N-[(3-methylcyclohexyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103764483

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide (CID 144973451) is 6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide is CC1CCCC(CNC(=O)c2c(Cl)ccc3nc(N4CC(F)CC4CO)ccc23)C1.
What is the InChIKey of 6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide?
The InChIKey is PVUMSKACIZXYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O2/c1-14-3-2-4-15(9-14)11-26-23(30)22-18-5-8-21(27-20(18)7-6-19(22)24)28-12-16(25)10-17(28)13-29/h5-8,14-17,29H,2-4,9-13H2,1H3,(H,26,30).
What are the key properties of 6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide?
6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide has a molecular weight of 433.96 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(3-methylcyclohexyl)methyl]quinoline-5-carboxamide is sourced from PubChem (CID 144973451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).