N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C48H53F2N11O7 — CID 158730992

IUPACN-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCN(C)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1)Cc1ccc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C48H53F2N11O7/c1-56(22-28-6-8-30(9-7-28)26-68-38-5-3-4-34-41(38)48(66)61(47(34)65)37-14-15-40(62)54-46(37)64)18-19-57(2)23-29-10-12-31(13-11-29)60-25-36(42(55-60)43(49)50)52-45(63)35-21-51-59-17-16-39(53-44(35)59)58-24-33-20-32(58)27-67-33/h3-9,16-17,21,25,29,31-33,37,43H,10-15,18-20,22-24,26-27H2,1-2H3,(H,52,63)(H,54,62,64)/t29?,31?,32-,33-,37?/m1/s1
InChIKeyILCGDCKUJLFOEL-WMHFCWJYSA-N
MW934.02 g/mol
LogP4.87
Rot. Bonds16

About N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158730992) has the molecular formula C48H53F2N11O7 and a molecular weight of 934.02 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID158730992
Molecular FormulaC48H53F2N11O7
Molecular Weight934.02 g/mol
Exact Mass933.41
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CCN(C)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1)Cc1ccc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C48H53F2N11O7/c1-56(22-28-6-8-30(9-7-28)26-68-38-5-3-4-34-41(38)48(66)61(47(34)65)37-14-15-40(62)54-46(37)64)18-19-57(2)23-29-10-12-31(13-11-29)60-25-36(42(55-60)43(49)50)52-45(63)35-21-51-59-17-16-39(53-44(35)59)58-24-33-20-32(58)27-67-33/h3-9,16-17,21,25,29,31-33,37,43H,10-15,18-20,22-24,26-27H2,1-2H3,(H,52,63)(H,54,62,64)/t29?,31?,32-,33-,37?/m1/s1
InChIKeyILCGDCKUJLFOEL-WMHFCWJYSA-N
XLogP4.87
TPSA188.84 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.02
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158730992) is N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CCN(C)CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6C[C@@H]5CO6)nc34)c(C(F)F)n2)CC1)Cc1ccc(COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ILCGDCKUJLFOEL-WMHFCWJYSA-N. The full InChI is InChI=1S/C48H53F2N11O7/c1-56(22-28-6-8-30(9-7-28)26-68-38-5-3-4-34-41(38)48(66)61(47(34)65)37-14-15-40(62)54-46(37)64)18-19-57(2)23-29-10-12-31(13-11-29)60-25-36(42(55-60)43(49)50)52-45(63)35-21-51-59-17-16-39(53-44(35)59)58-24-33-20-32(58)27-67-33/h3-9,16-17,21,25,29,31-33,37,43H,10-15,18-20,22-24,26-27H2,1-2H3,(H,52,63)(H,54,62,64)/t29?,31?,32-,33-,37?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 934.02 g/mol, XLogP of 4.87, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[2-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]phenyl]methyl-methylamino]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158730992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).