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

C31H30F4N4O5 — CID 122503117

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

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide (PubChem CID 122503117) has the molecular formula C31H30F4N4O5 and a molecular weight of 614.60 g/mol. Its IUPAC name is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide
• PubChem CID: 122503117
• Molecular Formula: C31H30F4N4O5
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.22
• IUPAC Name: N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide
• SMILES: COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)N)C(F)(F)F)cc2ccc(C(C)(C)O)nc12
• InChI: InChI=1S/C31H30F4N4O5/c1-28(2,41)22-10-7-17-11-18(12-21(43-4)24(17)38-22)27(40)37-14-30(42,31(33,34)35)23-13-20-26(44-15-29(20,3)36)25(39-23)16-5-8-19(32)9-6-16/h5-13,41-42H,14-15,36H2,1-4H3,(H,37,40)
• InChIKey: GBMRRQXLENEPLK-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 139.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide (CID 122503117) is N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide.

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

The canonical SMILES for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)N)C(F)(F)F)cc2ccc(C(C)(C)O)nc12.

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

The InChIKey is GBMRRQXLENEPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O5/c1-28(2,41)22-10-7-17-11-18(12-21(43-4)24(17)38-22)27(40)37-14-30(42,31(33,34)35)23-13-20-26(44-15-29(20,3)36)25(39-23)16-5-8-19(32)9-6-16/h5-13,41-42H,14-15,36H2,1-4H3,(H,37,40).

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

N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide has a molecular weight of 614.60 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 122503117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).