N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

C28H21F7N4O4 — CID 156809951

About N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 156809951) has the molecular formula C28H21F7N4O4 and a molecular weight of 610.49 g/mol. Its IUPAC name is N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
• PubChem CID: 156809951
• Molecular Formula: C28H21F7N4O4
• Molecular Weight: 610.49 g/mol
• Exact Mass: 610.15
• IUPAC Name: N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C(F)(F)F)C(F)(F)F)cc2cccnc12
• InChI: InChI=1S/C28H21F7N4O4/c1-42-19-10-16(9-15-3-2-8-37-21(15)19)24(40)38-12-26(41,28(33,34)35)20-11-18-23(43-13-25(18,36)27(30,31)32)22(39-20)14-4-6-17(29)7-5-14/h2-11,41H,12-13,36H2,1H3,(H,38,40)/t25-,26+/m1/s1
• InChIKey: YJCWJKKDVIDXCU-FTJBHMTQSA-N
• XLogP: 4.73
• TPSA: 119.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.49
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

The IUPAC name of N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (CID 156809951) is N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.

What is the SMILES notation for N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

The canonical SMILES for N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NC[C@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@]3(N)C(F)(F)F)C(F)(F)F)cc2cccnc12.

What is the InChIKey of N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

The InChIKey is YJCWJKKDVIDXCU-FTJBHMTQSA-N. The full InChI is InChI=1S/C28H21F7N4O4/c1-42-19-10-16(9-15-3-2-8-37-21(15)19)24(40)38-12-26(41,28(33,34)35)20-11-18-23(43-13-25(18,36)27(30,31)32)22(39-20)14-4-6-17(29)7-5-14/h2-11,41H,12-13,36H2,1H3,(H,38,40)/t25-,26+/m1/s1.

What are the key properties of N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?

N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 610.49 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[(3S)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 156809951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).