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

C29H26ClF4N3O4 — CID 156896242

About N-[(2S)-2-[5-chloro-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-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide (PubChem CID 156896242) has the molecular formula C29H26ClF4N3O4 and a molecular weight of 591.99 g/mol. Its IUPAC name is N-[(2S)-2-[5-chloro-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 Name: N-[(2S)-2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide
• PubChem CID: 156896242
• Molecular Formula: C29H26ClF4N3O4
• Molecular Weight: 591.99 g/mol
• Exact Mass: 591.15
• IUPAC Name: N-[(2S)-2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(Cl)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)cnc12
• InChI: InChI=1S/C29H26ClF4N3O4/c1-15-9-17-10-18(11-21(41-4)24(17)35-13-15)26(38)36-14-28(40,29(32,33)34)22-12-20(27(2,3)39)23(30)25(37-22)16-5-7-19(31)8-6-16/h5-13,39-40H,14H2,1-4H3,(H,36,38)/t28-/m0/s1
• InChIKey: GAVBTTJWOCMRAY-NDEPHWFRSA-N
• XLogP: 5.81
• TPSA: 104.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.99
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[5-chloro-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-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-3-methylquinoline-6-carboxamide (CID 156896242) is N-[(2S)-2-[5-chloro-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-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-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)(c2cc(C(C)(C)O)c(Cl)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)cnc12.

What is the InChIKey of N-[(2S)-2-[5-chloro-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 GAVBTTJWOCMRAY-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H26ClF4N3O4/c1-15-9-17-10-18(11-21(41-4)24(17)35-13-15)26(38)36-14-28(40,29(32,33)34)22-12-20(27(2,3)39)23(30)25(37-22)16-5-7-19(31)8-6-16/h5-13,39-40H,14H2,1-4H3,(H,36,38)/t28-/m0/s1.

What are the key properties of N-[(2S)-2-[5-chloro-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-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 591.99 g/mol, XLogP of 5.81, 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-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 156896242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).