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

C42H51F2N11O5 — CID 167439906

IUPACN-[3-(difluoromethyl)-1-[1-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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(c2ccc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C42H51F2N11O5/c43-37(44)36-33(46-39(57)32-25-45-54-18-9-34(47-38(32)54)51-21-23-60-24-22-51)27-55(49-36)31-7-15-50(16-8-31)26-28-5-11-42(12-6-28)13-19-52(20-14-42)40(58)29-1-3-30(4-2-29)53-17-10-35(56)48-41(53)59/h1-4,9,18,25,27-28,31,37H,5-8,10-17,19-24,26H2,(H,46,57)(H,48,56,59)
InChIKeyNNJGOXCRRQDJAR-UHFFFAOYSA-N
MW827.94 g/mol
LogP5.15
Rot. Bonds9

About N-[3-(difluoromethyl)-1-[1-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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 167439906) has the molecular formula C42H51F2N11O5 and a molecular weight of 827.94 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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 CID167439906
Molecular FormulaC42H51F2N11O5
Molecular Weight827.94 g/mol
Exact Mass827.40
IUPAC NameN-[3-(difluoromethyl)-1-[1-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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(c2ccc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)cc2)C(=O)N1
InChIInChI=1S/C42H51F2N11O5/c43-37(44)36-33(46-39(57)32-25-45-54-18-9-34(47-38(32)54)51-21-23-60-24-22-51)27-55(49-36)31-7-15-50(16-8-31)26-28-5-11-42(12-6-28)13-19-52(20-14-42)40(58)29-1-3-30(4-2-29)53-17-10-35(56)48-41(53)59/h1-4,9,18,25,27-28,31,37H,5-8,10-17,19-24,26H2,(H,46,57)(H,48,56,59)
InChIKeyNNJGOXCRRQDJAR-UHFFFAOYSA-N
XLogP5.15
TPSA162.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.94
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[3-(difluoromethyl)-1-[1-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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 167439906) is N-[3-(difluoromethyl)-1-[1-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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(c2ccc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)cc2)C(=O)N1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[1-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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 NNJGOXCRRQDJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F2N11O5/c43-37(44)36-33(46-39(57)32-25-45-54-18-9-34(47-38(32)54)51-21-23-60-24-22-51)27-55(49-36)31-7-15-50(16-8-31)26-28-5-11-42(12-6-28)13-19-52(20-14-42)40(58)29-1-3-30(4-2-29)53-17-10-35(56)48-41(53)59/h1-4,9,18,25,27-28,31,37H,5-8,10-17,19-24,26H2,(H,46,57)(H,48,56,59).
What are the key properties of N-[3-(difluoromethyl)-1-[1-[[3-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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 827.94 g/mol, XLogP of 5.15, 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-[4-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-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 167439906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).