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

C42H50F3N11O5 — CID 167439893

IUPACN-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCN(c2cc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2F)C(=O)N1
InChIInChI=1S/C42H50F3N11O5/c43-31-2-1-28(23-33(31)54-15-8-35(57)49-41(54)60)40(59)53-17-11-42(12-18-53)9-3-27(4-10-42)25-51-13-5-29(6-14-51)56-26-32(36(50-56)37(44)45)47-39(58)30-24-46-55-16-7-34(48-38(30)55)52-19-21-61-22-20-52/h1-2,7,16,23-24,26-27,29,37H,3-6,8-15,17-22,25H2,(H,47,58)(H,49,57,60)
InChIKeyCDGBQDOSNBBXBD-UHFFFAOYSA-N
MW845.93 g/mol
LogP5.29
Rot. Bonds9

About N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-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-fluorobenzoyl]-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 167439893) has the molecular formula C42H50F3N11O5 and a molecular weight of 845.93 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-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-fluorobenzoyl]-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 CID167439893
Molecular FormulaC42H50F3N11O5
Molecular Weight845.93 g/mol
Exact Mass845.39
IUPAC NameN-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCN(c2cc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2F)C(=O)N1
InChIInChI=1S/C42H50F3N11O5/c43-31-2-1-28(23-33(31)54-15-8-35(57)49-41(54)60)40(59)53-17-11-42(12-18-53)9-3-27(4-10-42)25-51-13-5-29(6-14-51)56-26-32(36(50-56)37(44)45)47-39(58)30-24-46-55-16-7-34(48-38(30)55)52-19-21-61-22-20-52/h1-2,7,16,23-24,26-27,29,37H,3-6,8-15,17-22,25H2,(H,47,58)(H,49,57,60)
InChIKeyCDGBQDOSNBBXBD-UHFFFAOYSA-N
XLogP5.29
TPSA162.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.93
LogP ≤ 55.29
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-fluorobenzoyl]-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-fluorobenzoyl]-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-fluorobenzoyl]-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 167439893) is N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-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-fluorobenzoyl]-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-fluorobenzoyl]-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 O=C1CCN(c2cc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2F)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluorobenzoyl]-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 CDGBQDOSNBBXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F3N11O5/c43-31-2-1-28(23-33(31)54-15-8-35(57)49-41(54)60)40(59)53-17-11-42(12-18-53)9-3-27(4-10-42)25-51-13-5-29(6-14-51)56-26-32(36(50-56)37(44)45)47-39(58)30-24-46-55-16-7-34(48-38(30)55)52-19-21-61-22-20-52/h1-2,7,16,23-24,26-27,29,37H,3-6,8-15,17-22,25H2,(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-fluorobenzoyl]-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-fluorobenzoyl]-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 845.93 g/mol, XLogP of 5.29, 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-fluorobenzoyl]-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 167439893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).