3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide

C31H28F5N3O4 — CID 168823570

IUPAC3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C3CC3)cnc12
InChIInChI=1S/C31H28F5N3O4/c1-29(2,41)22-13-24(39-27(25(22)33)17-6-8-21(32)9-7-17)30(42,31(34,35)36)15-38-28(40)19-10-18-11-20(16-4-5-16)14-37-26(18)23(12-19)43-3/h6-14,16,41-42H,4-5,15H2,1-3H3,(H,38,40)/t30-/m0/s1
InChIKeyLXVZLEVUKDWHED-PMERELPUSA-N
MW601.57 g/mol
LogP5.87
Rot. Bonds8

About 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide

3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide (PubChem CID 168823570) has the molecular formula C31H28F5N3O4 and a molecular weight of 601.57 g/mol. Its IUPAC name is 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
PubChem CID168823570
Molecular FormulaC31H28F5N3O4
Molecular Weight601.57 g/mol
Exact Mass601.20
IUPAC Name3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C3CC3)cnc12
InChIInChI=1S/C31H28F5N3O4/c1-29(2,41)22-13-24(39-27(25(22)33)17-6-8-21(32)9-7-17)30(42,31(34,35)36)15-38-28(40)19-10-18-11-20(16-4-5-16)14-37-26(18)23(12-19)43-3/h6-14,16,41-42H,4-5,15H2,1-3H3,(H,38,40)/t30-/m0/s1
InChIKeyLXVZLEVUKDWHED-PMERELPUSA-N
XLogP5.87
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.57
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide with MolForge

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Related Compounds

8-methoxy-3-methyl-N-{(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-2-hydroxypropyl}cinnoline-6-carboxamide
CID 156896076
4-(butylamino)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 44535560
3-benzoyl-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 44535916
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
CID 44535969
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-2-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137651969
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-3-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137658615
8-Methoxy-4-o-tolylamino-quinoline-3-carboxylic acid allylamide
CID 10043297
US95556117, Example 92,4-Fluoro-7-methoxy-1H-indole-5-carboxylic acid (1-hydroxy-cyclohexylmethyl)-amide
CID 136214272
US95556117, Example 93,4-Fluoro-7-methoxy-1H-indole-5-carboxylic acid (4,4-difluoro-1-hydroxy-cyclohexylmethyl)-amide
CID 136214273
N-[(1R)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
CID 155213858
N-(2-hydroxy-1-pyridin-2-ylethyl)-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
CID 155213915
N-[(1S)-1-pyridin-2-ylethyl]-8-[4-(trifluoromethyl)phenoxy]quinoline-3-carboxamide
CID 155213999

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?
The IUPAC name of 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide (CID 168823570) is 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide.
What is the SMILES notation for 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?
The canonical SMILES for 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C3CC3)cnc12.
What is the InChIKey of 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?
The InChIKey is LXVZLEVUKDWHED-PMERELPUSA-N. The full InChI is InChI=1S/C31H28F5N3O4/c1-29(2,41)22-13-24(39-27(25(22)33)17-6-8-21(32)9-7-17)30(42,31(34,35)36)15-38-28(40)19-10-18-11-20(16-4-5-16)14-37-26(18)23(12-19)43-3/h6-14,16,41-42H,4-5,15H2,1-3H3,(H,38,40)/t30-/m0/s1.
What are the key properties of 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide?
3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide has a molecular weight of 601.57 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-8-methoxy-N-[(2S)-3,3,3-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-hydroxypropyl]quinoline-6-carboxamide is sourced from PubChem (CID 168823570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).