6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide

C28H24ClF2N3O2 — CID 137443321

IUPAC6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
SMILESCN(C[C@@H]1CCCN1)C(=O)c1c(-c2cc(F)cc(F)c2)cnc2ccc(-c3cccc(O)c3Cl)cc12
InChIInChI=1S/C28H24ClF2N3O2/c1-34(15-20-4-3-9-32-20)28(36)26-22-12-16(21-5-2-6-25(35)27(21)29)7-8-24(22)33-14-23(26)17-10-18(30)13-19(31)11-17/h2,5-8,10-14,20,32,35H,3-4,9,15H2,1H3/t20-/m0/s1
InChIKeyXIPLDRILLMFNLO-FQEVSTJZSA-N
MW507.97 g/mol
LogP6.03
Rot. Bonds5

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

6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (PubChem CID 137443321) has the molecular formula C28H24ClF2N3O2 and a molecular weight of 507.97 g/mol. Its IUPAC name is 6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
PubChem CID137443321
Molecular FormulaC28H24ClF2N3O2
Molecular Weight507.97 g/mol
Exact Mass507.15
IUPAC Name6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
SMILESCN(C[C@@H]1CCCN1)C(=O)c1c(-c2cc(F)cc(F)c2)cnc2ccc(-c3cccc(O)c3Cl)cc12
InChIInChI=1S/C28H24ClF2N3O2/c1-34(15-20-4-3-9-32-20)28(36)26-22-12-16(21-5-2-6-25(35)27(21)29)7-8-24(22)33-14-23(26)17-10-18(30)13-19(31)11-17/h2,5-8,10-14,20,32,35H,3-4,9,15H2,1H3/t20-/m0/s1
InChIKeyXIPLDRILLMFNLO-FQEVSTJZSA-N
XLogP6.03
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of 6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (CID 137443321) is 6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is CN(C[C@@H]1CCCN1)C(=O)c1c(-c2cc(F)cc(F)c2)cnc2ccc(-c3cccc(O)c3Cl)cc12.
What is the InChIKey of 6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The InChIKey is XIPLDRILLMFNLO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H24ClF2N3O2/c1-34(15-20-4-3-9-32-20)28(36)26-22-12-16(21-5-2-6-25(35)27(21)29)7-8-24(22)33-14-23(26)17-10-18(30)13-19(31)11-17/h2,5-8,10-14,20,32,35H,3-4,9,15H2,1H3/t20-/m0/s1.
What are the key properties of 6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide has a molecular weight of 507.97 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-3-hydroxyphenyl)-3-(3,5-difluorophenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 137443321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).