N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide

C46H56F2N10O8 — CID 160610344

About N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 160610344) has the molecular formula C46H56F2N10O8 and a molecular weight of 915.01 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 160610344
• Molecular Formula: C46H56F2N10O8
• Molecular Weight: 915.01 g/mol
• Exact Mass: 914.43
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: CN(CCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(N[C@H]5CCCC[C@H]5O)c4)n3)c(C(F)F)n2)CC1
• InChI: InChI=1S/C46H56F2N10O8/c1-56(20-6-22-65-21-5-18-49-32-9-4-7-30-39(32)46(64)58(45(30)63)35-15-16-38(60)54-43(35)62)24-27-11-13-29(14-12-27)57-25-33(40(55-57)41(47)48)52-42(61)34-26-66-44(53-34)28-17-19-50-37(23-28)51-31-8-2-3-10-36(31)59/h4,7,9,17,19,23,25-27,29,31,35-36,41,49,59H,2-3,5-6,8,10-16,18,20-22,24H2,1H3,(H,50,51)(H,52,61)(H,54,60,62)/t27?,29?,31-,35?,36+/m0/s1
• InChIKey: XQSWZEBBKYNRAB-LUPNAWFCSA-N
• XLogP: 5.81
• TPSA: 226.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.01
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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 N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 160610344) is N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide is CN(CCCOCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(N[C@H]5CCCC[C@H]5O)c4)n3)c(C(F)F)n2)CC1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is XQSWZEBBKYNRAB-LUPNAWFCSA-N. The full InChI is InChI=1S/C46H56F2N10O8/c1-56(20-6-22-65-21-5-18-49-32-9-4-7-30-39(32)46(64)58(45(30)63)35-15-16-38(60)54-43(35)62)24-27-11-13-29(14-12-27)57-25-33(40(55-57)41(47)48)52-42(61)34-26-66-44(53-34)28-17-19-50-37(23-28)51-31-8-2-3-10-36(31)59/h4,7,9,17,19,23,25-27,29,31,35-36,41,49,59H,2-3,5-6,8,10-16,18,20-22,24H2,1H3,(H,50,51)(H,52,61)(H,54,60,62)/t27?,29?,31-,35?,36+/m0/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 915.01 g/mol, XLogP of 5.81, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 160610344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).