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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H52ClF2N11O5 — CID 175860294

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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175860294) has the molecular formula C45H52ClF2N11O5 and a molecular weight of 900.43 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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 175860294
• Molecular Formula: C45H52ClF2N11O5
• Molecular Weight: 900.43 g/mol
• Exact Mass: 899.38
• IUPAC Name: 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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCN(c2cc(C(=O)N3CCC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CC%10CCC(C9)C%10=O)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2Cl)C(=O)N1
• InChI: InChI=1S/C45H52ClF2N11O5/c46-33-8-5-28(21-35(33)57-15-10-37(60)52-44(57)64)43(63)55-19-13-45(14-20-55)11-17-54(18-12-45)23-27-1-6-31(7-2-27)59-26-34(38(53-59)40(47)48)50-42(62)32-22-49-58-16-9-36(51-41(32)58)56-24-29-3-4-30(25-56)39(29)61/h5,8-9,16,21-22,26-27,29-31,40H,1-4,6-7,10-15,17-20,23-25H2,(H,50,62)(H,52,60,64)
• InChIKey: WSRROFJYWVRLMI-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 170.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.43
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175860294) 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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCN(c2cc(C(=O)N3CCC4(CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9CC%10CCC(C9)C%10=O)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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is WSRROFJYWVRLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClF2N11O5/c46-33-8-5-28(21-35(33)57-15-10-37(60)52-44(57)64)43(63)55-19-13-45(14-20-55)11-17-54(18-12-45)23-27-1-6-31(7-2-27)59-26-34(38(53-59)40(47)48)50-42(62)32-22-49-58-16-9-36(51-41(32)58)56-24-29-3-4-30(25-56)39(29)61/h5,8-9,16,21-22,26-27,29-31,40H,1-4,6-7,10-15,17-20,23-25H2,(H,50,62)(H,52,60,64).

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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 900.43 g/mol, XLogP of 6.38, 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-(8-oxo-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175860294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).