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

C29H27ClFN3O2 — CID 137443359

IUPAC6-(2-chloro-3-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(O)c4Cl)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H27ClFN3O2/c1-17-11-19(13-20(31)12-17)24-15-33-25-9-8-18(22-6-3-7-26(35)28(22)30)14-23(25)27(24)29(36)34(2)16-21-5-4-10-32-21/h3,6-9,11-15,21,32,35H,4-5,10,16H2,1-2H3/t21-/m0/s1
InChIKeyKOHYOTVCHJFASC-NRFANRHFSA-N
MW504.01 g/mol
LogP6.20
Rot. Bonds5

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

6-(2-chloro-3-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (PubChem CID 137443359) has the molecular formula C29H27ClFN3O2 and a molecular weight of 504.01 g/mol. Its IUPAC name is 6-(2-chloro-3-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-(2-chloro-3-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
PubChem CID137443359
Molecular FormulaC29H27ClFN3O2
Molecular Weight504.01 g/mol
Exact Mass503.18
IUPAC Name6-(2-chloro-3-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide
SMILESCc1cc(F)cc(-c2cnc3ccc(-c4cccc(O)c4Cl)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIInChI=1S/C29H27ClFN3O2/c1-17-11-19(13-20(31)12-17)24-15-33-25-9-8-18(22-6-3-7-26(35)28(22)30)14-23(25)27(24)29(36)34(2)16-21-5-4-10-32-21/h3,6-9,11-15,21,32,35H,4-5,10,16H2,1-2H3/t21-/m0/s1
InChIKeyKOHYOTVCHJFASC-NRFANRHFSA-N
XLogP6.20
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.01
LogP ≤ 56.20
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-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of 6-(2-chloro-3-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide (CID 137443359) is 6-(2-chloro-3-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-(2-chloro-3-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for 6-(2-chloro-3-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is Cc1cc(F)cc(-c2cnc3ccc(-c4cccc(O)c4Cl)cc3c2C(=O)N(C)C[C@@H]2CCCN2)c1.
What is the InChIKey of 6-(2-chloro-3-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
The InChIKey is KOHYOTVCHJFASC-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27ClFN3O2/c1-17-11-19(13-20(31)12-17)24-15-33-25-9-8-18(22-6-3-7-26(35)28(22)30)14-23(25)27(24)29(36)34(2)16-21-5-4-10-32-21/h3,6-9,11-15,21,32,35H,4-5,10,16H2,1-2H3/t21-/m0/s1.
What are the key properties of 6-(2-chloro-3-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide?
6-(2-chloro-3-hydroxyphenyl)-3-(3-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide has a molecular weight of 504.01 g/mol, XLogP of 6.20, 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-fluoro-5-methylphenyl)-N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 137443359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).