2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C43H45F2N9O6 — CID 158524854

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 158524854) has the molecular formula C43H45F2N9O6 and a molecular weight of 821.89 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 158524854
• Molecular Formula: C43H45F2N9O6
• Molecular Weight: 821.89 g/mol
• Exact Mass: 821.35
• IUPAC Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCCCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)cc3)c21
• InChI: InChI=1S/C43H45F2N9O6/c1-52-38-28(7-4-9-33(38)54(43(52)58)34-16-17-36(55)50-41(34)57)8-5-21-59-20-3-2-6-26-12-14-30(15-13-26)53-24-31(37(51-53)39(44)45)48-40(56)32-25-60-42(49-32)29-18-19-46-35(22-29)47-23-27-10-11-27/h4,7,9,12-15,18-19,22,24-25,27,34,39H,2-3,5-6,8,10-11,16-17,20-21,23H2,1H3,(H,46,47)(H,48,56)(H,50,55,57)
• InChIKey: HMRACPLGNMIRGX-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 180.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.89
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 158524854) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCCCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)cc3)c21.

What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is HMRACPLGNMIRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F2N9O6/c1-52-38-28(7-4-9-33(38)54(43(52)58)34-16-17-36(55)50-41(34)57)8-5-21-59-20-3-2-6-26-12-14-30(15-13-26)53-24-31(37(51-53)39(44)45)48-40(56)32-25-60-42(49-32)29-18-19-46-35(22-29)47-23-27-10-11-27/h4,7,9,12-15,18-19,22,24-25,27,34,39H,2-3,5-6,8,10-11,16-17,20-21,23H2,1H3,(H,46,47)(H,48,56)(H,50,55,57).

What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 821.89 g/mol, XLogP of 6.54, 18 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-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 158524854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).