2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide

C29H22F4N6O3 — CID 164740638

About 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide

2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide (PubChem CID 164740638) has the molecular formula C29H22F4N6O3 and a molecular weight of 578.53 g/mol. Its IUPAC name is 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
• PubChem CID: 164740638
• Molecular Formula: C29H22F4N6O3
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.17
• IUPAC Name: 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide
• SMILES: C[C@]1(n2cnnc2)COc2c1cc([C@@](O)(Cc1ccc3cc(C(N)=O)ccc3n1)C(F)(F)F)nc2-c1ccc(F)cc1
• InChI: InChI=1S/C29H22F4N6O3/c1-27(39-14-35-36-15-39)13-42-25-21(27)11-23(38-24(25)16-2-6-19(30)7-3-16)28(41,29(31,32)33)12-20-8-4-17-10-18(26(34)40)5-9-22(17)37-20/h2-11,14-15,41H,12-13H2,1H3,(H2,34,40)/t27-,28-/m0/s1
• InChIKey: KFEBOVYCSMMGMP-NSOVKSMOSA-N
• XLogP: 4.27
• TPSA: 129.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide?

The IUPAC name of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide (CID 164740638) is 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide.

What is the SMILES notation for 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide?

The canonical SMILES for 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide is C[C@]1(n2cnnc2)COc2c1cc([C@@](O)(Cc1ccc3cc(C(N)=O)ccc3n1)C(F)(F)F)nc2-c1ccc(F)cc1.

What is the InChIKey of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide?

The InChIKey is KFEBOVYCSMMGMP-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H22F4N6O3/c1-27(39-14-35-36-15-39)13-42-25-21(27)11-23(38-24(25)16-2-6-19(30)7-3-16)28(41,29(31,32)33)12-20-8-4-17-10-18(26(34)40)5-9-22(17)37-20/h2-11,14-15,41H,12-13H2,1H3,(H2,34,40)/t27-,28-/m0/s1.

What are the key properties of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide?

2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide has a molecular weight of 578.53 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-methyl-3-(1,2,4-triazol-4-yl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]quinoline-6-carboxamide is sourced from PubChem (CID 164740638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).