4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C34H26F2N4O3 — CID 53380357

About 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide

4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 53380357) has the molecular formula C34H26F2N4O3 and a molecular weight of 576.60 g/mol. Its IUPAC name is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 53380357
• Molecular Formula: C34H26F2N4O3
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.20
• IUPAC Name: 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccc6[nH]ccc6n5)CC4)ccc3C)c(F)c12
• InChI: InChI=1S/C34H26F2N4O3/c1-18-3-4-20(32(41)40-34(14-15-34)27-12-10-24-25(39-27)13-16-38-24)17-23(18)22-9-11-26-28(30(22)36)29(33(42)37-2)31(43-26)19-5-7-21(35)8-6-19/h3-13,16-17,38H,14-15H2,1-2H3,(H,37,42)(H,40,41)
• InChIKey: YMMNOYIJDISYRV-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 53380357) is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccc6[nH]ccc6n5)CC4)ccc3C)c(F)c12.

What is the InChIKey of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is YMMNOYIJDISYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F2N4O3/c1-18-3-4-20(32(41)40-34(14-15-34)27-12-10-24-25(39-27)13-16-38-24)17-23(18)22-9-11-26-28(30(22)36)29(33(42)37-2)31(43-26)19-5-7-21(35)8-6-19/h3-13,16-17,38H,14-15H2,1-2H3,(H,37,42)(H,40,41).

What are the key properties of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 576.60 g/mol, XLogP of 7.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53380357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).