[2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C72H58F6N10O7 — CID 170345135

About [2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

[2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170345135) has the molecular formula C72H58F6N10O7 and a molecular weight of 1289.31 g/mol. Its IUPAC name is [2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 170345135
• Molecular Formula: C72H58F6N10O7
• Molecular Weight: 1289.31 g/mol
• Exact Mass: 1288.44
• IUPAC Name: [2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C6CC6)c5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cnn(C9CC9)c8)cc7F)n6)cc5F)n(CCOC)c4c3)cc21
• InChI: InChI=1S/C72H58F6N10O7/c1-91-23-21-85-65-29-43(13-19-63(65)81-67(85)31-47-27-59(77)53(33-57(47)75)61-5-3-7-69(83-61)93-39-45-11-9-41(25-55(45)73)49-35-79-87(37-49)51-15-16-51)71(89)95-72(90)44-14-20-64-66(30-44)86(22-24-92-2)68(82-64)32-48-28-60(78)54(34-58(48)76)62-6-4-8-70(84-62)94-40-46-12-10-42(26-56(46)74)50-36-80-88(38-50)52-17-18-52/h3-14,19-20,25-30,33-38,51-52H,15-18,21-24,31-32,39-40H2,1-2H3
• InChIKey: OEZFYPCXOWSVMP-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 177.35 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.31
LogP ≤ 5	14.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of [2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170345135) is [2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for [2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C6CC6)c5)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cnn(C9CC9)c8)cc7F)n6)cc5F)n(CCOC)c4c3)cc21.

What is the InChIKey of [2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is OEZFYPCXOWSVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58F6N10O7/c1-91-23-21-85-65-29-43(13-19-63(65)81-67(85)31-47-27-59(77)53(33-57(47)75)61-5-3-7-69(83-61)93-39-45-11-9-41(25-55(45)73)49-35-79-87(37-49)51-15-16-51)71(89)95-72(90)44-14-20-64-66(30-44)86(22-24-92-2)68(82-64)32-48-28-60(78)54(34-58(48)76)62-6-4-8-70(84-62)94-40-46-12-10-42(26-56(46)74)50-36-80-88(38-50)52-17-18-52/h3-14,19-20,25-30,33-38,51-52H,15-18,21-24,31-32,39-40H2,1-2H3.

What are the key properties of [2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

[2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1289.31 g/mol, XLogP of 14.37, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[4-(1-cyclopropylpyrazol-4-yl)-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170345135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).