2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C47H58F2N10O5 — CID 161363028

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 161363028) 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-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 161363028
• 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-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: C=C1CCC(n2c(=O)n(C)c3c(CCCOCC4CCN(CC5CCC(n6cc(NC(=O)c7coc(-c8ccnc(NCC9CC9)c8)n7)c(C(F)F)n6)CC5)CC4)cccc32)C(=O)N1
• InChI: InChI=1S/C47H58F2N10O5/c1-29-8-15-39(45(61)52-29)59-38-7-3-5-33(42(38)56(2)47(59)62)6-4-22-63-27-32-17-20-57(21-18-32)25-31-11-13-35(14-12-31)58-26-36(41(55-58)43(48)49)53-44(60)37-28-64-46(54-37)34-16-19-50-40(23-34)51-24-30-9-10-30/h3,5,7,16,19,23,26,28,30-32,35,39,43H,1,4,6,8-15,17-18,20-22,24-25,27H2,2H3,(H,50,51)(H,52,61)(H,53,60)
• InChIKey: VPLAOIMCKWCCCV-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 166.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.04
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 161363028) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]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-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is C=C1CCC(n2c(=O)n(C)c3c(CCCOCC4CCN(CC5CCC(n6cc(NC(=O)c7coc(-c8ccnc(NCC9CC9)c8)n7)c(C(F)F)n6)CC5)CC4)cccc32)C(=O)N1.

What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

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

What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 881.04 g/mol, XLogP of 7.66, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 161363028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).