6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide

C23H29ClF2N4O — CID 118566649

IUPAC6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
SMILESCN(C)[C@H]1CCN(c2ccc3c(C(=O)NCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1
InChIInChI=1S/C23H29ClF2N4O/c1-29(2)16-9-12-30(14-16)20-6-3-17-19(28-20)5-4-18(24)21(17)22(31)27-13-15-7-10-23(25,26)11-8-15/h3-6,15-16H,7-14H2,1-2H3,(H,27,31)/t16-/m0/s1
InChIKeyPUYAVUFSDFVGJW-INIZCTEOSA-N
MW450.96 g/mol
LogP4.58
Rot. Bonds5

About 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide

6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide (PubChem CID 118566649) has the molecular formula C23H29ClF2N4O and a molecular weight of 450.96 g/mol. Its IUPAC name is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
PubChem CID118566649
Molecular FormulaC23H29ClF2N4O
Molecular Weight450.96 g/mol
Exact Mass450.20
IUPAC Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
SMILESCN(C)[C@H]1CCN(c2ccc3c(C(=O)NCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1
InChIInChI=1S/C23H29ClF2N4O/c1-29(2)16-9-12-30(14-16)20-6-3-17-19(28-20)5-4-18(24)21(17)22(31)27-13-15-7-10-23(25,26)11-8-15/h3-6,15-16H,7-14H2,1-2H3,(H,27,31)/t16-/m0/s1
InChIKeyPUYAVUFSDFVGJW-INIZCTEOSA-N
XLogP4.58
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]benzamide
CID 15987637
6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 162661096
N-(1-adamantylmethyl)-6-chloro-2-[(3S)-3-[2-(2H-tetrazol-5-yl)ethylamino]piperidin-1-yl]quinoline-5-carboxamide
CID 11497646
N-[(3S)-1-[6-Chloro-5-[[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]carbonyl]-2-quinolinyl]-3-piperidinyl]-beta-alanine
CID 11526539
6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227894
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide
CID 58227950
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228090
2-amino-6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 88884677
6-Chloro-2-((R)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (3,3-difluoro-cyclohexylmethyl)-amide
CID 102004341
6-Chloro-2-((S)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566570
6-Chloro-2-cyclopent-1-enyl-quinoline-5-carboxylic acid (4,4-difluoro-cyclo hexyl methyl)-amide
CID 118566572
6-Chloro-2-cyclopentyl-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566586

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide (CID 118566649) is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide is CN(C)[C@H]1CCN(c2ccc3c(C(=O)NCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1.
What is the InChIKey of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide?
The InChIKey is PUYAVUFSDFVGJW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29ClF2N4O/c1-29(2)16-9-12-30(14-16)20-6-3-17-19(28-20)5-4-18(24)21(17)22(31)27-13-15-7-10-23(25,26)11-8-15/h3-6,15-16H,7-14H2,1-2H3,(H,27,31)/t16-/m0/s1.
What are the key properties of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide?
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide has a molecular weight of 450.96 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 118566649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).