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

C22H26ClF2N3O2 — CID 118566547

IUPAC6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@@H](CO)C3)ccc12
InChIInChI=1S/C22H26ClF2N3O2/c23-17-2-3-18-16(1-4-19(27-18)28-10-7-15(12-28)13-29)20(17)21(30)26-11-14-5-8-22(24,25)9-6-14/h1-4,14-15,29H,5-13H2,(H,26,30)/t15-/m1/s1
InChIKeyNVTVMPNFPIZDHL-OAHLLOKOSA-N
MW437.92 g/mol
LogP4.26
Rot. Bonds5

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

6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide (PubChem CID 118566547) has the molecular formula C22H26ClF2N3O2 and a molecular weight of 437.92 g/mol. Its IUPAC name is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
PubChem CID118566547
Molecular FormulaC22H26ClF2N3O2
Molecular Weight437.92 g/mol
Exact Mass437.17
IUPAC Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@@H](CO)C3)ccc12
InChIInChI=1S/C22H26ClF2N3O2/c23-17-2-3-18-16(1-4-19(27-18)28-10-7-15(12-28)13-29)20(17)21(30)26-11-14-5-8-22(24,25)9-6-14/h1-4,14-15,29H,5-13H2,(H,26,30)/t15-/m1/s1
InChIKeyNVTVMPNFPIZDHL-OAHLLOKOSA-N
XLogP4.26
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 54.26
H-Bond Donors ≤ 52
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-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide (CID 118566547) is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@@H](CO)C3)ccc12.
What is the InChIKey of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide?
The InChIKey is NVTVMPNFPIZDHL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26ClF2N3O2/c23-17-2-3-18-16(1-4-19(27-18)28-10-7-15(12-28)13-29)20(17)21(30)26-11-14-5-8-22(24,25)9-6-14/h1-4,14-15,29H,5-13H2,(H,26,30)/t15-/m1/s1.
What are the key properties of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide?
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide has a molecular weight of 437.92 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 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-(hydroxymethyl)pyrrolidin-1-yl]quinoline-5-carboxamide is sourced from PubChem (CID 118566547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).