3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide

C45H51F2N11O6 — CID 156523637

IUPAC3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(CC6CCC(n7cc(C(=O)Nc8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C45H51F2N11O6/c46-39(47)38-31(41(60)50-33-20-49-56-13-10-35(51-40(33)56)55-22-29-16-28(55)24-64-29)23-57(53-38)27-6-4-25(5-7-27)21-54-14-11-45(12-15-54)17-26(18-45)19-48-32-3-1-2-30-37(32)44(63)58(43(30)62)34-8-9-36(59)52-42(34)61/h1-3,10,13,20,23,25-29,34,39,48H,4-9,11-12,14-19,21-22,24H2,(H,50,60)(H,52,59,61)/t25?,27?,28-,29-,34?/m1/s1
InChIKeyYYJAIMSSWAJIHN-NSYWLTRSSA-N
MW879.97 g/mol
LogP4.83
Rot. Bonds11

About 3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide

3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide (PubChem CID 156523637) has the molecular formula C45H51F2N11O6 and a molecular weight of 879.97 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide
PubChem CID156523637
Molecular FormulaC45H51F2N11O6
Molecular Weight879.97 g/mol
Exact Mass879.40
IUPAC Name3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(CC6CCC(n7cc(C(=O)Nc8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C45H51F2N11O6/c46-39(47)38-31(41(60)50-33-20-49-56-13-10-35(51-40(33)56)55-22-29-16-28(55)24-64-29)23-57(53-38)27-6-4-25(5-7-27)21-54-14-11-45(12-15-54)17-26(18-45)19-48-32-3-1-2-30-37(32)44(63)58(43(30)62)34-8-9-36(59)52-42(34)61/h1-3,10,13,20,23,25-29,34,39,48H,4-9,11-12,14-19,21-22,24H2,(H,50,60)(H,52,59,61)/t25?,27?,28-,29-,34?/m1/s1
InChIKeyYYJAIMSSWAJIHN-NSYWLTRSSA-N
XLogP4.83
TPSA188.40 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.97
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide (CID 156523637) is 3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(CC6CCC(n7cc(C(=O)Nc8cnn9ccc(N%10C[C@H]%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is YYJAIMSSWAJIHN-NSYWLTRSSA-N. The full InChI is InChI=1S/C45H51F2N11O6/c46-39(47)38-31(41(60)50-33-20-49-56-13-10-35(51-40(33)56)55-22-29-16-28(55)24-64-29)23-57(53-38)27-6-4-25(5-7-27)21-54-14-11-45(12-15-54)17-26(18-45)19-48-32-3-1-2-30-37(32)44(63)58(43(30)62)34-8-9-36(59)52-42(34)61/h1-3,10,13,20,23,25-29,34,39,48H,4-9,11-12,14-19,21-22,24H2,(H,50,60)(H,52,59,61)/t25?,27?,28-,29-,34?/m1/s1.
What are the key properties of 3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide?
3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 879.97 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]-N-[5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 156523637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).