methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

C40H49FN6O7 — CID 166561125

About methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate

methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (PubChem CID 166561125) has the molecular formula C40H49FN6O7 and a molecular weight of 744.87 g/mol. Its IUPAC name is methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• PubChem CID: 166561125
• Molecular Formula: C40H49FN6O7
• Molecular Weight: 744.87 g/mol
• Exact Mass: 744.36
• IUPAC Name: methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
• SMILES: COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3n1CCCCCc1nccc(F)c1C(=O)OC(C)(C)C)n2C
• InChI: InChI=1S/C40H49FN6O7/c1-23(43-38(50)54-40(5,6)7)27-16-15-24-21-30(35-45-29-20-25(36(48)52-10)22-31(51-9)33(29)46(35)8)47(34(24)44-27)19-13-11-12-14-28-32(26(41)17-18-42-28)37(49)53-39(2,3)4/h15-18,20-23H,11-14,19H2,1-10H3,(H,43,50)/t23-/m1/s1
• InChIKey: KNLGLRUSXWAKRP-HSZRJFAPSA-N
• XLogP: 7.87
• TPSA: 148.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.87
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate (CID 166561125) is methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is COC(=O)c1cc(OC)c2c(c1)nc(-c1cc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3n1CCCCCc1nccc(F)c1C(=O)OC(C)(C)C)n2C.

What is the InChIKey of methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

The InChIKey is KNLGLRUSXWAKRP-HSZRJFAPSA-N. The full InChI is InChI=1S/C40H49FN6O7/c1-23(43-38(50)54-40(5,6)7)27-16-15-24-21-30(35-45-29-20-25(36(48)52-10)22-31(51-9)33(29)46(35)8)47(34(24)44-27)19-13-11-12-14-28-32(26(41)17-18-42-28)37(49)53-39(2,3)4/h15-18,20-23H,11-14,19H2,1-10H3,(H,43,50)/t23-/m1/s1.

What are the key properties of methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate?

methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate has a molecular weight of 744.87 g/mol, XLogP of 7.87, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[5-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-pyridinyl]pentyl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 166561125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).