N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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

C48H58F2N12O6 — CID 158171043

IUPACN-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCC(=O)N3CCC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)CC3)c21
InChIInChI=1S/C48H58F2N12O6/c1-56-42-30(3-2-4-36(42)62(47(56)67)37-10-11-39(63)54-46(37)66)7-12-40(64)58-21-16-48(17-22-58)14-19-57(20-15-48)25-29-5-8-31(9-6-29)61-27-35(41(55-61)43(49)50)52-45(65)34-24-51-60-18-13-38(53-44(34)60)59-26-33-23-32(59)28-68-33/h2-4,13,18,24,27,29,31-33,37,43H,5-12,14-17,19-23,25-26,28H2,1H3,(H,52,65)(H,54,63,66)/t29?,31?,32-,33-,37?/m1/s1
InChIKeyFXLLQXPGECMFJS-WMHFCWJYSA-N
MW937.07 g/mol
LogP4.79
Rot. Bonds11

About N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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 158171043) has the molecular formula C48H58F2N12O6 and a molecular weight of 937.07 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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 CID158171043
Molecular FormulaC48H58F2N12O6
Molecular Weight937.07 g/mol
Exact Mass936.46
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCC(=O)N3CCC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)CC3)c21
InChIInChI=1S/C48H58F2N12O6/c1-56-42-30(3-2-4-36(42)62(47(56)67)37-10-11-39(63)54-46(37)66)7-12-40(64)58-21-16-48(17-22-58)14-19-57(20-15-48)25-29-5-8-31(9-6-29)61-27-35(41(55-61)43(49)50)52-45(65)34-24-51-60-18-13-38(53-44(34)60)59-26-33-23-32(59)28-68-33/h2-4,13,18,24,27,29,31-33,37,43H,5-12,14-17,19-23,25-26,28H2,1H3,(H,52,65)(H,54,63,66)/t29?,31?,32-,33-,37?/m1/s1
InChIKeyFXLLQXPGECMFJS-WMHFCWJYSA-N
XLogP4.79
TPSA186.23 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.07
LogP ≤ 54.79
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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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 158171043) is N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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 Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCC(=O)N3CCC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)CC3)c21.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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 FXLLQXPGECMFJS-WMHFCWJYSA-N. The full InChI is InChI=1S/C48H58F2N12O6/c1-56-42-30(3-2-4-36(42)62(47(56)67)37-10-11-39(63)54-46(37)66)7-12-40(64)58-21-16-48(17-22-58)14-19-57(20-15-48)25-29-5-8-31(9-6-29)61-27-35(41(55-61)43(49)50)52-45(65)34-24-51-60-18-13-38(53-44(34)60)59-26-33-23-32(59)28-68-33/h2-4,13,18,24,27,29,31-33,37,43H,5-12,14-17,19-23,25-26,28H2,1H3,(H,52,65)(H,54,63,66)/t29?,31?,32-,33-,37?/m1/s1.
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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 937.07 g/mol, XLogP of 4.79, 11 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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propanoyl]-3,9-diazaspiro[5.5]undecan-9-yl]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 158171043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).