N-[2-[(3S)-3-cyano-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide

C31H23F5N4O4 — CID 166783361

About N-[2-[(3S)-3-cyano-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide

N-[2-[(3S)-3-cyano-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide (PubChem CID 166783361) has the molecular formula C31H23F5N4O4 and a molecular weight of 610.54 g/mol. Its IUPAC name is N-[2-[(3S)-3-cyano-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-cyano-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide
• PubChem CID: 166783361
• Molecular Formula: C31H23F5N4O4
• Molecular Weight: 610.54 g/mol
• Exact Mass: 610.16
• IUPAC Name: N-[2-[(3S)-3-cyano-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide
• SMILES: C[C@]1(C#N)COc2c1cc(C(O)(CNC(=O)c1cc(OC3CC3)c3ncc(F)cc3c1)C(F)(F)F)nc2-c1ccc(F)cc1
• InChI: InChI=1S/C31H23F5N4O4/c1-29(13-37)15-43-27-22(29)11-24(40-26(27)16-2-4-19(32)5-3-16)30(42,31(34,35)36)14-39-28(41)18-8-17-9-20(33)12-38-25(17)23(10-18)44-21-6-7-21/h2-5,8-12,21,42H,6-7,14-15H2,1H3,(H,39,41)/t29-,30?/m0/s1
• InChIKey: XBIFBSRHZMLCEE-UFXYQILXSA-N
• XLogP: 5.47
• TPSA: 117.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.54
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3-cyano-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide (CID 166783361) is N-[2-[(3S)-3-cyano-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide.

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

The canonical SMILES for N-[2-[(3S)-3-cyano-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide is C[C@]1(C#N)COc2c1cc(C(O)(CNC(=O)c1cc(OC3CC3)c3ncc(F)cc3c1)C(F)(F)F)nc2-c1ccc(F)cc1.

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

The InChIKey is XBIFBSRHZMLCEE-UFXYQILXSA-N. The full InChI is InChI=1S/C31H23F5N4O4/c1-29(13-37)15-43-27-22(29)11-24(40-26(27)16-2-4-19(32)5-3-16)30(42,31(34,35)36)14-39-28(41)18-8-17-9-20(33)12-38-25(17)23(10-18)44-21-6-7-21/h2-5,8-12,21,42H,6-7,14-15H2,1H3,(H,39,41)/t29-,30?/m0/s1.

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

N-[2-[(3S)-3-cyano-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide has a molecular weight of 610.54 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-cyano-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-cyclopropyloxy-3-fluoroquinoline-6-carboxamide is sourced from PubChem (CID 166783361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).