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

C44H55F2N11O5 — CID 167440011

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

N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167440011) has the molecular formula C44H55F2N11O5 and a molecular weight of 855.99 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167440011
• Molecular Formula: C44H55F2N11O5
• Molecular Weight: 855.99 g/mol
• Exact Mass: 855.44
• IUPAC Name: N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCC[C@H](O)C8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C44H55F2N11O5/c1-28-4-5-30(23-35(28)55-19-11-37(59)50-43(55)62)42(61)53-21-14-44(15-22-53)12-6-29(7-13-44)25-52-17-8-31(9-18-52)57-27-34(38(51-57)39(45)46)48-41(60)33-24-47-56-20-10-36(49-40(33)56)54-16-2-3-32(58)26-54/h4-5,10,20,23-24,27,29,31-32,39,58H,2-3,6-9,11-19,21-22,25-26H2,1H3,(H,48,60)(H,50,59,62)/t32-/m0/s1
• InChIKey: RXYLOXBVHKTGJD-YTTGMZPUSA-N
• XLogP: 5.58
• 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	855.99
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[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-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167440011) is N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[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-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[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-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(NC(=O)c6cnn7ccc(N8CCC[C@H](O)C8)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O.

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

The InChIKey is RXYLOXBVHKTGJD-YTTGMZPUSA-N. The full InChI is InChI=1S/C44H55F2N11O5/c1-28-4-5-30(23-35(28)55-19-11-37(59)50-43(55)62)42(61)53-21-14-44(15-22-53)12-6-29(7-13-44)25-52-17-8-31(9-18-52)57-27-34(38(51-57)39(45)46)48-41(60)33-24-47-56-20-10-36(49-40(33)56)54-16-2-3-32(58)26-54/h4-5,10,20,23-24,27,29,31-32,39,58H,2-3,6-9,11-19,21-22,25-26H2,1H3,(H,48,60)(H,50,59,62)/t32-/m0/s1.

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

N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 855.99 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 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-methylbenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(3S)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167440011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).