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

C29H25ClF5N3O4 — CID 168823548

IUPACN-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2nc(-c3ccc(F)cc3)c(Cl)c(C(C)(C)O)c2F)C(F)(F)F)cc2cc(C)cnc12
InChIInChI=1S/C29H25ClF5N3O4/c1-14-9-16-10-17(11-19(42-4)23(16)36-12-14)26(39)37-13-28(41,29(33,34)35)25-22(32)20(27(2,3)40)21(30)24(38-25)15-5-7-18(31)8-6-15/h5-12,40-41H,13H2,1-4H3,(H,37,39)/t28-/m0/s1
InChIKeyWKGQWKJWYPLTEJ-NDEPHWFRSA-N
MW609.98 g/mol
LogP5.95
Rot. Bonds7

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

N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide (PubChem CID 168823548) has the molecular formula C29H25ClF5N3O4 and a molecular weight of 609.98 g/mol. Its IUPAC name is N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide
PubChem CID168823548
Molecular FormulaC29H25ClF5N3O4
Molecular Weight609.98 g/mol
Exact Mass609.15
IUPAC NameN-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@](O)(c2nc(-c3ccc(F)cc3)c(Cl)c(C(C)(C)O)c2F)C(F)(F)F)cc2cc(C)cnc12
InChIInChI=1S/C29H25ClF5N3O4/c1-14-9-16-10-17(11-19(42-4)23(16)36-12-14)26(39)37-13-28(41,29(33,34)35)25-22(32)20(27(2,3)40)21(30)24(38-25)15-5-7-18(31)8-6-15/h5-12,40-41H,13H2,1-4H3,(H,37,39)/t28-/m0/s1
InChIKeyWKGQWKJWYPLTEJ-NDEPHWFRSA-N
XLogP5.95
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.98
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide?
The IUPAC name of N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide (CID 168823548) is N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide.
What is the SMILES notation for N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide?
The canonical SMILES for N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2nc(-c3ccc(F)cc3)c(Cl)c(C(C)(C)O)c2F)C(F)(F)F)cc2cc(C)cnc12.
What is the InChIKey of N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide?
The InChIKey is WKGQWKJWYPLTEJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H25ClF5N3O4/c1-14-9-16-10-17(11-19(42-4)23(16)36-12-14)26(39)37-13-28(41,29(33,34)35)25-22(32)20(27(2,3)40)21(30)24(38-25)15-5-7-18(31)8-6-15/h5-12,40-41H,13H2,1-4H3,(H,37,39)/t28-/m0/s1.
What are the key properties of N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide?
N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide has a molecular weight of 609.98 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[5-chloro-3-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide is sourced from PubChem (CID 168823548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).