2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C47H56F2N10O6 — CID 167592737

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 167592737) has the molecular formula C47H56F2N10O6 and a molecular weight of 895.02 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 167592737
• Molecular Formula: C47H56F2N10O6
• Molecular Weight: 895.02 g/mol
• Exact Mass: 894.44
• IUPAC Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: C=C1c2cccc(NCCCCOC3CCN(CC4CCC(n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)CC4)CC3)c2C(=O)N1C1CCC(=O)NC1=O
• InChI: InChI=1S/C47H56F2N10O6/c1-28-34-5-4-6-35(41(34)47(63)59(28)38-13-14-40(60)55-45(38)62)50-18-2-3-22-64-33-16-20-57(21-17-33)25-30-9-11-32(12-10-30)58-26-36(42(56-58)43(48)49)53-44(61)37-27-65-46(54-37)31-15-19-51-39(23-31)52-24-29-7-8-29/h4-6,15,19,23,26-27,29-30,32-33,38,43,50H,1-3,7-14,16-18,20-22,24-25H2,(H,51,52)(H,53,61)(H,55,60,62)
• InChIKey: RXXLBEIKDNSHRJ-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 188.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.02
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 167592737) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is C=C1c2cccc(NCCCCOC3CCN(CC4CCC(n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)CC4)CC3)c2C(=O)N1C1CCC(=O)NC1=O.

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

The InChIKey is RXXLBEIKDNSHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56F2N10O6/c1-28-34-5-4-6-35(41(34)47(63)59(28)38-13-14-40(60)55-45(38)62)50-18-2-3-22-64-33-16-20-57(21-17-33)25-30-9-11-32(12-10-30)58-26-36(42(56-58)43(48)49)53-44(61)37-27-65-46(54-37)31-15-19-51-39(23-31)52-24-29-7-8-29/h4-6,15,19,23,26-27,29-30,32-33,38,43,50H,1-3,7-14,16-18,20-22,24-25H2,(H,51,52)(H,53,61)(H,55,60,62).

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

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 895.02 g/mol, XLogP of 7.28, 18 rotatable bonds, 4 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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-methylidene-3-oxoisoindol-4-yl]amino]butoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 167592737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).