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

C42H50ClF2N11O5 — CID 172879073

IUPACN-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCN(c2cc(C(=O)N3CCC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C42H50ClF2N11O5/c43-31-6-3-28(23-33(31)54-13-8-35(57)49-41(54)60)40(59)53-17-11-42(12-18-53)9-15-51(16-10-42)25-27-1-4-29(5-2-27)56-26-32(36(50-56)37(44)45)47-39(58)30-24-46-55-14-7-34(48-38(30)55)52-19-21-61-22-20-52/h3,6-7,14,23-24,26-27,29,37H,1-2,4-5,8-13,15-22,25H2,(H,47,58)(H,49,57,60)
InChIKeyUTFOOZNHACEGBN-UHFFFAOYSA-N
MW862.38 g/mol
LogP5.80
Rot. Bonds9

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

N-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172879073) has the molecular formula C42H50ClF2N11O5 and a molecular weight of 862.38 g/mol. Its IUPAC name is N-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID172879073
Molecular FormulaC42H50ClF2N11O5
Molecular Weight862.38 g/mol
Exact Mass861.37
IUPAC NameN-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C1CCN(c2cc(C(=O)N3CCC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C42H50ClF2N11O5/c43-31-6-3-28(23-33(31)54-13-8-35(57)49-41(54)60)40(59)53-17-11-42(12-18-53)9-15-51(16-10-42)25-27-1-4-29(5-2-27)56-26-32(36(50-56)37(44)45)47-39(58)30-24-46-55-14-7-34(48-38(30)55)52-19-21-61-22-20-52/h3,6-7,14,23-24,26-27,29,37H,1-2,4-5,8-13,15-22,25H2,(H,47,58)(H,49,57,60)
InChIKeyUTFOOZNHACEGBN-UHFFFAOYSA-N
XLogP5.80
TPSA162.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.38
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)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-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172879073) is N-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCN(c2cc(C(=O)N3CCC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCOCC9)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2Cl)C(=O)N1.
What is the InChIKey of N-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UTFOOZNHACEGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50ClF2N11O5/c43-31-6-3-28(23-33(31)54-13-8-35(57)49-41(54)60)40(59)53-17-11-42(12-18-53)9-15-51(16-10-42)25-27-1-4-29(5-2-27)56-26-32(36(50-56)37(44)45)47-39(58)30-24-46-55-14-7-34(48-38(30)55)52-19-21-61-22-20-52/h3,6-7,14,23-24,26-27,29,37H,1-2,4-5,8-13,15-22,25H2,(H,47,58)(H,49,57,60).
What are the key properties of N-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 862.38 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172879073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).