6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide

C21H24ClF2N3O — CID 118566607

IUPAC6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCCC3)ccc12
InChIInChI=1S/C21H24ClF2N3O/c22-16-4-5-17-15(3-6-18(26-17)27-11-1-2-12-27)19(16)20(28)25-13-14-7-9-21(23,24)10-8-14/h3-6,14H,1-2,7-13H2,(H,25,28)
InChIKeyMVVXTUQPDUPVCL-UHFFFAOYSA-N
MW407.89 g/mol
LogP5.04
Rot. Bonds4

About 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide

6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide (PubChem CID 118566607) has the molecular formula C21H24ClF2N3O and a molecular weight of 407.89 g/mol. Its IUPAC name is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
PubChem CID118566607
Molecular FormulaC21H24ClF2N3O
Molecular Weight407.89 g/mol
Exact Mass407.16
IUPAC Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCCC3)ccc12
InChIInChI=1S/C21H24ClF2N3O/c22-16-4-5-17-15(3-6-18(26-17)27-11-1-2-12-27)19(16)20(28)25-13-14-7-9-21(23,24)10-8-14/h3-6,14H,1-2,7-13H2,(H,25,28)
InChIKeyMVVXTUQPDUPVCL-UHFFFAOYSA-N
XLogP5.04
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.89
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-[2-(oxan-4-yl)ethylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
CID 162661096
6-chloro-N-(cyclohexylmethyl)quinoline-5-carboxamide
CID 11231942
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
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
CID 118566589
6-Chloro-2-((R)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexylmethyl)-amide
CID 118566591
6-Chloro-2-((S)-3-fluoropyrrolidin-1-yl)-quinoline-5-carboxylic acid (3,3-difluoro-1-hydroxycyclohexylmethyl)-amide
CID 118566597
6-Chloro-2-(2-hydroxy-ethylamino)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexyl methyl)-amide
CID 118566608
6-Chloro-2-(2-methoxy-ethylamino)-quinoline-5-carboxylic acid (4,4-difluoro-cyclohexyl methyl)-amide
CID 118566610

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide (CID 118566607) is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCCC3)ccc12.
What is the InChIKey of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide?
The InChIKey is MVVXTUQPDUPVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF2N3O/c22-16-4-5-17-15(3-6-18(26-17)27-11-1-2-12-27)19(16)20(28)25-13-14-7-9-21(23,24)10-8-14/h3-6,14H,1-2,7-13H2,(H,25,28).
What are the key properties of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide?
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide has a molecular weight of 407.89 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide is sourced from PubChem (CID 118566607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).