[2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C74H68F4N14O7 — CID 170345064

About [2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

[2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170345064) has the molecular formula C74H68F4N14O7 and a molecular weight of 1341.44 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 170345064
• Molecular Formula: C74H68F4N14O7
• Molecular Weight: 1341.44 g/mol
• Exact Mass: 1340.53
• IUPAC Name: [2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C6CCNCC6)c5)nc4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cnn(C9CCNCC9)c8)nc7)n6)cc5F)n(CCOC)c4c3)cc21
• InChI: InChI=1S/C74H68F4N14O7/c1-95-27-25-89-67-31-47(11-15-65(67)85-69(89)33-49-29-59(77)55(35-57(49)75)63-5-3-7-71(87-63)97-43-45-9-13-61(81-37-45)51-39-83-91(41-51)53-17-21-79-22-18-53)73(93)99-74(94)48-12-16-66-68(32-48)90(26-28-96-2)70(86-66)34-50-30-60(78)56(36-58(50)76)64-6-4-8-72(88-64)98-44-46-10-14-62(82-38-46)52-40-84-92(42-52)54-19-23-80-24-20-54/h3-16,29-32,35-42,53-54,79-80H,17-28,33-34,43-44H2,1-2H3
• InChIKey: TYWZIBXQQRPGOU-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 227.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1341.44
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of [2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170345064) is [2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for [2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for [2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(-c5cnn(C6CCNCC6)c5)nc4)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(-c8cnn(C9CCNCC9)c8)nc7)n6)cc5F)n(CCOC)c4c3)cc21.

What is the InChIKey of [2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is TYWZIBXQQRPGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H68F4N14O7/c1-95-27-25-89-67-31-47(11-15-65(67)85-69(89)33-49-29-59(77)55(35-57(49)75)63-5-3-7-71(87-63)97-43-45-9-13-61(81-37-45)51-39-83-91(41-51)53-17-21-79-22-18-53)73(93)99-74(94)48-12-16-66-68(32-48)90(26-28-96-2)70(86-66)34-50-30-60(78)56(36-58(50)76)64-6-4-8-72(88-64)98-44-46-10-14-62(82-38-46)52-40-84-92(42-52)54-19-23-80-24-20-54/h3-16,29-32,35-42,53-54,79-80H,17-28,33-34,43-44H2,1-2H3.

What are the key properties of [2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

[2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1341.44 g/mol, XLogP of 12.06, 24 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-piperidin-4-ylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170345064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).