5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

C29H20Cl2F3N5O3 — CID 71204380

About 5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71204380) has the molecular formula C29H20Cl2F3N5O3 and a molecular weight of 614.41 g/mol. Its IUPAC name is 5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 71204380
• Molecular Formula: C29H20Cl2F3N5O3
• Molecular Weight: 614.41 g/mol
• Exact Mass: 613.09
• IUPAC Name: 5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(=O)[nH]c3cc(Cl)c(Cl)cc32)ccc1F
• InChI: InChI=1S/C29H20Cl2F3N5O3/c30-20-11-23-25(12-21(20)31)39(29(42)38-23)13-26(40)37-24(8-14-6-16(32)10-17(33)7-14)27-18(2-1-5-36-27)15-3-4-22(34)19(9-15)28(35)41/h1-7,9-12,24H,8,13H2,(H2,35,41)(H,37,40)(H,38,42)/t24-/m0/s1
• InChIKey: MFLIKOZZTKIIKO-DEOSSOPVSA-N
• XLogP: 5.31
• TPSA: 122.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.41
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71204380) is 5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(=O)[nH]c3cc(Cl)c(Cl)cc32)ccc1F.

What is the InChIKey of 5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is MFLIKOZZTKIIKO-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H20Cl2F3N5O3/c30-20-11-23-25(12-21(20)31)39(29(42)38-23)13-26(40)37-24(8-14-6-16(32)10-17(33)7-14)27-18(2-1-5-36-27)15-3-4-22(34)19(9-15)28(35)41/h1-7,9-12,24H,8,13H2,(H2,35,41)(H,37,40)(H,38,42)/t24-/m0/s1.

What are the key properties of 5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 614.41 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-[[2-(5,6-dichloro-2-oxo-3H-benzimidazol-1-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71204380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).