2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C45H50F2N10O6 — CID 138695704

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 138695704) has the molecular formula C45H50F2N10O6 and a molecular weight of 864.95 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 138695704
• Molecular Formula: C45H50F2N10O6
• Molecular Weight: 864.95 g/mol
• Exact Mass: 864.39
• IUPAC Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: Cn1c(=O)n([C@@H]2CCC(=O)NC2=O)c2ccc(CCCCOCCCCNCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)cc3)cc21
• InChI: InChI=1S/C45H50F2N10O6/c1-55-37-22-28(11-14-35(37)57(45(55)61)36-15-16-39(58)53-43(36)60)6-2-4-20-62-21-5-3-18-48-24-29-9-12-32(13-10-29)56-26-33(40(54-56)41(46)47)51-42(59)34-27-63-44(52-34)31-17-19-49-38(23-31)50-25-30-7-8-30/h9-14,17,19,22-23,26-27,30,36,41,48H,2-8,15-16,18,20-21,24-25H2,1H3,(H,49,50)(H,51,59)(H,53,58,60)/t36-/m1/s1
• InChIKey: VRFZMWIETGRPJE-PSXMRANNSA-N
• XLogP: 6.47
• TPSA: 192.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.95
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 138695704) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]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-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is Cn1c(=O)n([C@@H]2CCC(=O)NC2=O)c2ccc(CCCCOCCCCNCc3ccc(-n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)cc3)cc21.

What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is VRFZMWIETGRPJE-PSXMRANNSA-N. The full InChI is InChI=1S/C45H50F2N10O6/c1-55-37-22-28(11-14-35(37)57(45(55)61)36-15-16-39(58)53-43(36)60)6-2-4-20-62-21-5-3-18-48-24-29-9-12-32(13-10-29)56-26-33(40(54-56)41(46)47)51-42(59)34-27-63-44(52-34)31-17-19-49-38(23-31)50-25-30-7-8-30/h9-14,17,19,22-23,26-27,30,36,41,48H,2-8,15-16,18,20-21,24-25H2,1H3,(H,49,50)(H,51,59)(H,53,58,60)/t36-/m1/s1.

What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 864.95 g/mol, XLogP of 6.47, 21 rotatable bonds, 4 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-[[4-[4-[1-[(3R)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138695704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).