N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide

C27H22F4N4O4 — CID 166688164

About N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide

N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 166688164) has the molecular formula C27H22F4N4O4 and a molecular weight of 542.49 g/mol. Its IUPAC name is N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide
• PubChem CID: 166688164
• Molecular Formula: C27H22F4N4O4
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.16
• IUPAC Name: N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide
• SMILES: N[C@@]1(C(F)(F)F)COc2c1cc(C(O)(CNC(=O)c1ccc3ncoc3c1)C1CC1)nc2-c1ccc(F)cc1
• InChI: InChI=1S/C27H22F4N4O4/c28-17-6-1-14(2-7-17)22-23-18(26(32,12-38-23)27(29,30)31)10-21(35-22)25(37,16-4-5-16)11-33-24(36)15-3-8-19-20(9-15)39-13-34-19/h1-3,6-10,13,16,37H,4-5,11-12,32H2,(H,33,36)/t25?,26-/m0/s1
• InChIKey: KMSWZDVQDSXYEL-AMVUTOCUSA-N
• XLogP: 4.17
• TPSA: 123.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide?

The IUPAC name of N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide (CID 166688164) is N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide.

What is the SMILES notation for N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide?

The canonical SMILES for N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide is N[C@@]1(C(F)(F)F)COc2c1cc(C(O)(CNC(=O)c1ccc3ncoc3c1)C1CC1)nc2-c1ccc(F)cc1.

What is the InChIKey of N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide?

The InChIKey is KMSWZDVQDSXYEL-AMVUTOCUSA-N. The full InChI is InChI=1S/C27H22F4N4O4/c28-17-6-1-14(2-7-17)22-23-18(26(32,12-38-23)27(29,30)31)10-21(35-22)25(37,16-4-5-16)11-33-24(36)15-3-8-19-20(9-15)39-13-34-19/h1-3,6-10,13,16,37H,4-5,11-12,32H2,(H,33,36)/t25?,26-/m0/s1.

What are the key properties of N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide?

N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 542.49 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-amino-7-(4-fluorophenyl)-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-cyclopropyl-2-hydroxyethyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 166688164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).