3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide

C28H22Cl2F3N3O2 — CID 169264875

About 3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide

3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide (PubChem CID 169264875) has the molecular formula C28H22Cl2F3N3O2 and a molecular weight of 560.40 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide
• PubChem CID: 169264875
• Molecular Formula: C28H22Cl2F3N3O2
• Molecular Weight: 560.40 g/mol
• Exact Mass: 559.10
• IUPAC Name: 3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NC[C@H](c2ccc(F)c(-c3cc(Cl)c(F)cc3F)n2)C2CC2)cc2cc(Cl)c(C)nc12
• InChI: InChI=1S/C28H22Cl2F3N3O2/c1-13-19(29)8-15-7-16(9-25(38-2)26(15)35-13)28(37)34-12-18(14-3-4-14)24-6-5-21(31)27(36-24)17-10-20(30)23(33)11-22(17)32/h5-11,14,18H,3-4,12H2,1-2H3,(H,34,37)/t18-/m0/s1
• InChIKey: SVPVQACIIYBAHV-SFHVURJKSA-N
• XLogP: 7.26
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.40
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide (CID 169264875) is 3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide.

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

The canonical SMILES for 3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide is COc1cc(C(=O)NC[C@H](c2ccc(F)c(-c3cc(Cl)c(F)cc3F)n2)C2CC2)cc2cc(Cl)c(C)nc12.

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

The InChIKey is SVPVQACIIYBAHV-SFHVURJKSA-N. The full InChI is InChI=1S/C28H22Cl2F3N3O2/c1-13-19(29)8-15-7-16(9-25(38-2)26(15)35-13)28(37)34-12-18(14-3-4-14)24-6-5-21(31)27(36-24)17-10-20(30)23(33)11-22(17)32/h5-11,14,18H,3-4,12H2,1-2H3,(H,34,37)/t18-/m0/s1.

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

3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide has a molecular weight of 560.40 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2R)-2-[6-(5-chloro-2,4-difluorophenyl)-5-fluoro-2-pyridinyl]-2-cyclopropylethyl]-8-methoxy-2-methylquinoline-6-carboxamide is sourced from PubChem (CID 169264875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).