6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide

C25H34ClF2N5O — CID 122196554

IUPAC6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(NCCCCN2CCC(F)(F)CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C25H34ClF2N5O/c26-19-5-6-22-20(17-19)21(24(34)30-10-16-32-12-3-4-13-32)18-23(31-22)29-9-1-2-11-33-14-7-25(27,28)8-15-33/h5-6,17-18H,1-4,7-16H2,(H,29,31)(H,30,34)
InChIKeyBDFAHNBRQVAVII-UHFFFAOYSA-N
MW494.03 g/mol
LogP4.64
Rot. Bonds10

About 6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide

6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide (PubChem CID 122196554) has the molecular formula C25H34ClF2N5O and a molecular weight of 494.03 g/mol. Its IUPAC name is 6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
PubChem CID122196554
Molecular FormulaC25H34ClF2N5O
Molecular Weight494.03 g/mol
Exact Mass493.24
IUPAC Name6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide
SMILESO=C(NCCN1CCCC1)c1cc(NCCCCN2CCC(F)(F)CC2)nc2ccc(Cl)cc12
InChIInChI=1S/C25H34ClF2N5O/c26-19-5-6-22-20(17-19)21(24(34)30-10-16-32-12-3-4-13-32)18-23(31-22)29-9-1-2-11-33-14-7-25(27,28)8-15-33/h5-6,17-18H,1-4,7-16H2,(H,29,31)(H,30,34)
InChIKeyBDFAHNBRQVAVII-UHFFFAOYSA-N
XLogP4.64
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.03
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-N-(2-morpholin-4-ylethyl)-2-(3-morpholin-4-ylpropylamino)quinoline-4-carboxamide
CID 162651076
N-[2-(azepan-1-yl)ethyl]-2-bromo-4-chlorobenzamide
CID 103763914
2,5-dichloro-N-(5-piperidin-1-ylpentyl)benzamide
CID 110440779
6-fluoro-2-methyl-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42750288
N-(2-morpholin-4-ylethyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]quinoline-4-carboxamide
CID 117090394
2-(4-chlorophenyl)sulfanyl-N-(3-pyrrolidin-1-ylpropyl)quinoline-4-carboxamide
CID 4255716
3-chloro-N-(2-piperidin-1-ylethyl)benzamide
CID 4581034
2-(2-fluorophenyl)-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide
CID 42749525
N-[2-(azepan-1-yl)ethyl]-2-methylquinoline-4-carboxamide
CID 46291441
5-chloro-N-(3-pyrrolidin-1-ylpropyl)pyridin-2-amine
CID 62993016
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133
2-chloro-4,5-difluoro-N-(2-piperidin-1-ylethyl)benzamide
CID 17173608

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
The IUPAC name of 6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide (CID 122196554) is 6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide is O=C(NCCN1CCCC1)c1cc(NCCCCN2CCC(F)(F)CC2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
The InChIKey is BDFAHNBRQVAVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClF2N5O/c26-19-5-6-22-20(17-19)21(24(34)30-10-16-32-12-3-4-13-32)18-23(31-22)29-9-1-2-11-33-14-7-25(27,28)8-15-33/h5-6,17-18H,1-4,7-16H2,(H,29,31)(H,30,34).
What are the key properties of 6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide?
6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide has a molecular weight of 494.03 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(4,4-difluoropiperidin-1-yl)butylamino]-N-(2-pyrrolidin-1-ylethyl)quinoline-4-carboxamide is sourced from PubChem (CID 122196554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).