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

C23H29ClF2N4O — CID 118566647

IUPAC6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-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-/m1/s1
InChIKeyPUYAVUFSDFVGJW-MRXNPFEDSA-N
MW450.96 g/mol
LogP4.58
Rot. Bonds5

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

6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide (PubChem CID 118566647) 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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide
PubChem CID118566647
Molecular FormulaC23H29ClF2N4O
Molecular Weight450.96 g/mol
Exact Mass450.20
IUPAC Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-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-/m1/s1
InChIKeyPUYAVUFSDFVGJW-MRXNPFEDSA-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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide (CID 118566647) is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide?
The InChIKey is PUYAVUFSDFVGJW-MRXNPFEDSA-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-/m1/s1.
What are the key properties of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide?
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-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-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 118566647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).