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

C43H52ClF2N11O5 — CID 167440007

About N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167440007) has the molecular formula C43H52ClF2N11O5 and a molecular weight of 876.41 g/mol. Its IUPAC name is N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167440007
• Molecular Formula: C43H52ClF2N11O5
• Molecular Weight: 876.41 g/mol
• Exact Mass: 875.38
• IUPAC Name: N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CCN(c2cc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCC[C@H](O)C9)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2Cl)C(=O)N1
• InChI: InChI=1S/C43H52ClF2N11O5/c44-32-4-3-28(22-34(32)55-18-10-36(59)50-42(55)62)41(61)53-20-13-43(14-21-53)11-5-27(6-12-43)24-52-16-7-29(8-17-52)57-26-33(37(51-57)38(45)46)48-40(60)31-23-47-56-19-9-35(49-39(31)56)54-15-1-2-30(58)25-54/h3-4,9,19,22-23,26-27,29-30,38,58H,1-2,5-8,10-18,20-21,24-25H2,(H,48,60)(H,50,59,62)/t30-/m0/s1
• InChIKey: DMYAVHZPUGDAEA-PMERELPUSA-N
• XLogP: 5.93
• TPSA: 173.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.41
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167440007) is N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CCN(c2cc(C(=O)N3CCC4(CCC(CN5CCC(n6cc(NC(=O)c7cnn8ccc(N9CCC[C@H](O)C9)nc78)c(C(F)F)n6)CC5)CC4)CC3)ccc2Cl)C(=O)N1.

What is the InChIKey of N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is DMYAVHZPUGDAEA-PMERELPUSA-N. The full InChI is InChI=1S/C43H52ClF2N11O5/c44-32-4-3-28(22-34(32)55-18-10-36(59)50-42(55)62)41(61)53-20-13-43(14-21-53)11-5-27(6-12-43)24-52-16-7-29(8-17-52)57-26-33(37(51-57)38(45)46)48-40(60)31-23-47-56-19-9-35(49-39(31)56)54-15-1-2-30(58)25-54/h3-4,9,19,22-23,26-27,29-30,38,58H,1-2,5-8,10-18,20-21,24-25H2,(H,48,60)(H,50,59,62)/t30-/m0/s1.

What are the key properties of N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 876.41 g/mol, XLogP of 5.93, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[[3-[4-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)benzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]-3-(difluoromethyl)pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167440007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).