2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C47H58F2N10O5 — CID 157276918

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 157276918) has the molecular formula C47H58F2N10O5 and a molecular weight of 881.04 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 157276918
• Molecular Formula: C47H58F2N10O5
• Molecular Weight: 881.04 g/mol
• Exact Mass: 880.46
• IUPAC Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1)C1CCN(CCCc2cccc3c2n(C)c(=O)n3C2CCC(=O)CC2=O)CC1
• InChI: InChI=1S/C47H58F2N10O5/c1-55(33-17-21-57(22-18-33)20-4-6-31-5-3-7-39-43(31)56(2)47(63)59(39)38-15-14-35(60)24-40(38)61)26-30-10-12-34(13-11-30)58-27-36(42(54-58)44(48)49)52-45(62)37-28-64-46(53-37)32-16-19-50-41(23-32)51-25-29-8-9-29/h3,5,7,16,19,23,27-30,33-34,38,44H,4,6,8-15,17-18,20-22,24-26H2,1-2H3,(H,50,51)(H,52,62)
• InChIKey: AZFGMDLKALNQOJ-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 165.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.04
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 157276918) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1)C1CCN(CCCc2cccc3c2n(C)c(=O)n3C2CCC(=O)CC2=O)CC1.

What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is AZFGMDLKALNQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58F2N10O5/c1-55(33-17-21-57(22-18-33)20-4-6-31-5-3-7-39-43(31)56(2)47(63)59(39)38-15-14-35(60)24-40(38)61)26-30-10-12-34(13-11-30)58-27-36(42(54-58)44(48)49)52-45(62)37-28-64-46(53-37)32-16-19-50-41(23-32)51-25-29-8-9-29/h3,5,7,16,19,23,27-30,33-34,38,44H,4,6,8-15,17-18,20-22,24-26H2,1-2H3,(H,50,51)(H,52,62).

What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 881.04 g/mol, XLogP of 7.22, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 157276918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).