N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H55F2N11O6 — CID 167439963

IUPACN-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2CCC3(CCC(CCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C44H55F2N11O6/c1-62-35-3-2-30(26-34(35)55-18-10-37(58)50-43(55)61)42(60)54-20-13-44(14-21-54)11-4-29(5-12-44)6-15-52-16-7-31(8-17-52)57-28-33(38(51-57)39(45)46)48-41(59)32-27-47-56-19-9-36(49-40(32)56)53-22-24-63-25-23-53/h2-3,9,19,26-29,31,39H,4-8,10-18,20-25H2,1H3,(H,48,59)(H,50,58,61)
InChIKeyOAOOZJVUDPOUEN-UHFFFAOYSA-N
MW871.99 g/mol
LogP5.55
Rot. Bonds11

About N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167439963) has the molecular formula C44H55F2N11O6 and a molecular weight of 871.99 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167439963
Molecular FormulaC44H55F2N11O6
Molecular Weight871.99 g/mol
Exact Mass871.43
IUPAC NameN-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1ccc(C(=O)N2CCC3(CCC(CCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C44H55F2N11O6/c1-62-35-3-2-30(26-34(35)55-18-10-37(58)50-43(55)61)42(60)54-20-13-44(14-21-54)11-4-29(5-12-44)6-15-52-16-7-31(8-17-52)57-28-33(38(51-57)39(45)46)48-41(59)32-27-47-56-19-9-36(49-40(32)56)53-22-24-63-25-23-53/h2-3,9,19,26-29,31,39H,4-8,10-18,20-25H2,1H3,(H,48,59)(H,50,58,61)
InChIKeyOAOOZJVUDPOUEN-UHFFFAOYSA-N
XLogP5.55
TPSA171.77 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.99
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[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-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167439963) is N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(C(=O)N2CCC3(CCC(CCN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OAOOZJVUDPOUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55F2N11O6/c1-62-35-3-2-30(26-34(35)55-18-10-37(58)50-43(55)61)42(60)54-20-13-44(14-21-54)11-4-29(5-12-44)6-15-52-16-7-31(8-17-52)57-28-33(38(51-57)39(45)46)48-41(59)32-27-47-56-19-9-36(49-40(32)56)53-22-24-63-25-23-53/h2-3,9,19,26-29,31,39H,4-8,10-18,20-25H2,1H3,(H,48,59)(H,50,58,61).
What are the key properties of N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 871.99 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[1-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]ethyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167439963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).