3-(difluoromethyl)-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

C29H24F7N3O4 — CID 168823582

IUPAC3-(difluoromethyl)-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(C(F)F)cnc12
InChIInChI=1S/C29H24F7N3O4/c1-27(2,41)19-11-21(39-24(22(19)31)14-4-6-18(30)7-5-14)28(42,29(34,35)36)13-38-26(40)16-8-15-9-17(25(32)33)12-37-23(15)20(10-16)43-3/h4-12,25,41-42H,13H2,1-3H3,(H,38,40)/t28-/m0/s1
InChIKeyHRFZJKRCOCQUOY-NDEPHWFRSA-N
MW611.51 g/mol
LogP5.93
Rot. Bonds8

About 3-(difluoromethyl)-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-(difluoromethyl)-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 168823582) has the molecular formula C29H24F7N3O4 and a molecular weight of 611.51 g/mol. Its IUPAC name is 3-(difluoromethyl)-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-(difluoromethyl)-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 CID168823582
Molecular FormulaC29H24F7N3O4
Molecular Weight611.51 g/mol
Exact Mass611.17
IUPAC Name3-(difluoromethyl)-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(C(F)F)cnc12
InChIInChI=1S/C29H24F7N3O4/c1-27(2,41)19-11-21(39-24(22(19)31)14-4-6-18(30)7-5-14)28(42,29(34,35)36)13-38-26(40)16-8-15-9-17(25(32)33)12-37-23(15)20(10-16)43-3/h4-12,25,41-42H,13H2,1-3H3,(H,38,40)/t28-/m0/s1
InChIKeyHRFZJKRCOCQUOY-NDEPHWFRSA-N
XLogP5.93
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.51
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(difluoromethyl)-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

ML324
CID 44143209
Quinolinium, 8-methoxy-1-methyl-4-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, dibromide
CID 206462
N-((8-Hydroxyquinolin-7-yl)(3-methoxyphenyl)methyl)benzamide
CID 3132203
N-(3,5-Difluoro-4-pyridinyl)-2-(trifluoromethyl)-8-methoxyquinoline-5-carboxamide
CID 10475033
N-(3,5-Dimethyl-4-pyridinyl)-2-(trifluoromethyl)-8-methoxyquinoline-5-carboxamide
CID 11740167
N-[6-(Dimethylamino)hexyl]-3-(8-hydroxyquinolin-6-yl)benzamide
CID 89564218
3-(8-Hydroxyquinolin-6-YL)-N-(3-phenylpropyl)benzamide
CID 127030711
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
N-[4-(difluoromethoxy)phenyl]-6-methyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 1261372
N-(4-Methoxy-2-methylphenyl)-6,8-dimethyl-2-(2-pyridinyl)-4-quinolinecarboxamide
CID 1261631
CID 44143204
CID 44143204
CID 44143208
CID 44143208

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-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-(difluoromethyl)-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 168823582) is 3-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)cnc12.
What is the InChIKey of 3-(difluoromethyl)-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 HRFZJKRCOCQUOY-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H24F7N3O4/c1-27(2,41)19-11-21(39-24(22(19)31)14-4-6-18(30)7-5-14)28(42,29(34,35)36)13-38-26(40)16-8-15-9-17(25(32)33)12-37-23(15)20(10-16)43-3/h4-12,25,41-42H,13H2,1-3H3,(H,38,40)/t28-/m0/s1.
What are the key properties of 3-(difluoromethyl)-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-(difluoromethyl)-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 611.51 g/mol, XLogP of 5.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-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 168823582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).