6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

C35H29F4N5O5 — CID 155550449

About 6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide

6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 155550449) has the molecular formula C35H29F4N5O5 and a molecular weight of 675.64 g/mol. Its IUPAC name is 6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 155550449
• Molecular Formula: C35H29F4N5O5
• Molecular Weight: 675.64 g/mol
• Exact Mass: 675.21
• IUPAC Name: 6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCN(C(=O)C(F)(F)F)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1
• InChI: InChI=1S/C35H29F4N5O5/c1-4-44(33(47)35(37,38)39)25-18-27-23(28(31(46)40-2)29(49-27)19-6-9-21(36)10-7-19)17-22(25)20-8-11-26(48-3)24(16-20)30(45)43-34(12-13-34)32-41-14-5-15-42-32/h5-11,14-18H,4,12-13H2,1-3H3,(H,40,46)(H,43,45)
• InChIKey: KTLDBFJVHFKOIM-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 126.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.64
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 155550449) is 6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is CCN(C(=O)C(F)(F)F)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC2(c3ncccn3)CC2)c1.

What is the InChIKey of 6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is KTLDBFJVHFKOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F4N5O5/c1-4-44(33(47)35(37,38)39)25-18-27-23(28(31(46)40-2)29(49-27)19-6-9-21(36)10-7-19)17-22(25)20-8-11-26(48-3)24(16-20)30(45)43-34(12-13-34)32-41-14-5-15-42-32/h5-11,14-18H,4,12-13H2,1-3H3,(H,40,46)(H,43,45).

What are the key properties of 6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide?

6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 675.64 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[ethyl-(2,2,2-trifluoroacetyl)amino]-2-(4-fluorophenyl)-5-[4-methoxy-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 155550449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).