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

C43H53F2N11O5 — CID 167439975

IUPACN-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C43H53F2N11O5/c1-28-2-3-30(24-34(28)54-16-9-36(57)49-42(54)60)41(59)53-18-12-43(13-19-53)10-4-29(5-11-43)26-51-14-6-31(7-15-51)56-27-33(37(50-56)38(44)45)47-40(58)32-25-46-55-17-8-35(48-39(32)55)52-20-22-61-23-21-52/h2-3,8,17,24-25,27,29,31,38H,4-7,9-16,18-23,26H2,1H3,(H,47,58)(H,49,57,60)
InChIKeyYFQCMAQLQOKVIE-UHFFFAOYSA-N
MW841.96 g/mol
LogP5.46
Rot. Bonds9

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

N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167439975) has the molecular formula C43H53F2N11O5 and a molecular weight of 841.96 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID167439975
Molecular FormulaC43H53F2N11O5
Molecular Weight841.96 g/mol
Exact Mass841.42
IUPAC NameN-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCOCC8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C43H53F2N11O5/c1-28-2-3-30(24-34(28)54-16-9-36(57)49-42(54)60)41(59)53-18-12-43(13-19-53)10-4-29(5-11-43)26-51-14-6-31(7-15-51)56-27-33(37(50-56)38(44)45)47-40(58)32-25-46-55-17-8-35(48-39(32)55)52-20-22-61-23-21-52/h2-3,8,17,24-25,27,29,31,38H,4-7,9-16,18-23,26H2,1H3,(H,47,58)(H,49,57,60)
InChIKeyYFQCMAQLQOKVIE-UHFFFAOYSA-N
XLogP5.46
TPSA162.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.96
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167439975) is N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(C(=O)N2CCC3(CCC(CN4CCC(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-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YFQCMAQLQOKVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F2N11O5/c1-28-2-3-30(24-34(28)54-16-9-36(57)49-42(54)60)41(59)53-18-12-43(13-19-53)10-4-29(5-11-43)26-51-14-6-31(7-15-51)56-27-33(37(50-56)38(44)45)47-40(58)32-25-46-55-17-8-35(48-39(32)55)52-20-22-61-23-21-52/h2-3,8,17,24-25,27,29,31,38H,4-7,9-16,18-23,26H2,1H3,(H,47,58)(H,49,57,60).
What are the key properties of N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 841.96 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167439975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).