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

C31H30ClF2N3O3 — CID 166807792

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

N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide (PubChem CID 166807792) has the molecular formula C31H30ClF2N3O3 and a molecular weight of 566.05 g/mol. Its IUPAC name is N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide
• PubChem CID: 166807792
• Molecular Formula: C31H30ClF2N3O3
• Molecular Weight: 566.05 g/mol
• Exact Mass: 565.19
• IUPAC Name: N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(Cl)c(-c3ccc(F)cc3)n2)C2CC2)cc2cc(C)c(F)nc12
• InChI: InChI=1S/C31H30ClF2N3O3/c1-16-11-19-12-20(13-25(40-4)27(19)37-29(16)34)30(38)35-15-22(17-5-6-17)24-14-23(31(2,3)39)26(32)28(36-24)18-7-9-21(33)10-8-18/h7-14,17,22,39H,5-6,15H2,1-4H3,(H,35,38)
• InChIKey: OITHUXQRMOXEIN-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.05
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide?

The IUPAC name of N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide (CID 166807792) is N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide.

What is the SMILES notation for N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide?

The canonical SMILES for N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide is COc1cc(C(=O)NCC(c2cc(C(C)(C)O)c(Cl)c(-c3ccc(F)cc3)n2)C2CC2)cc2cc(C)c(F)nc12.

What is the InChIKey of N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide?

The InChIKey is OITHUXQRMOXEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N3O3/c1-16-11-19-12-20(13-25(40-4)27(19)37-29(16)34)30(38)35-15-22(17-5-6-17)24-14-23(31(2,3)39)26(32)28(36-24)18-7-9-21(33)10-8-18/h7-14,17,22,39H,5-6,15H2,1-4H3,(H,35,38).

What are the key properties of N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide?

N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide has a molecular weight of 566.05 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-chloro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-cyclopropylethyl]-2-fluoro-8-methoxy-3-methylquinoline-6-carboxamide is sourced from PubChem (CID 166807792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).