N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C44H53F2N11O6 — CID 167439846

About N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 167439846) has the molecular formula C44H53F2N11O6 and a molecular weight of 869.97 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 167439846
• Molecular Formula: C44H53F2N11O6
• Molecular Weight: 869.97 g/mol
• Exact Mass: 869.41
• IUPAC Name: N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C44H53F2N11O6/c1-62-35-3-2-28(20-34(35)54-16-9-37(58)50-43(54)61)42(60)53-18-12-44(13-19-53)10-4-27(5-11-44)23-52-14-6-29(7-15-52)57-25-33(38(51-57)39(45)46)48-41(59)32-22-47-56-17-8-36(49-40(32)56)55-24-31-21-30(55)26-63-31/h2-3,8,17,20,22,25,27,29-31,39H,4-7,9-16,18-19,21,23-24,26H2,1H3,(H,48,59)(H,50,58,61)/t30-,31-/m1/s1
• InChIKey: HECDNMNMJKLCPL-FIRIVFDPSA-N
• XLogP: 5.30
• TPSA: 171.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.97
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 167439846) is N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(C(=O)N2CCC3(CCC(CN4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)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-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HECDNMNMJKLCPL-FIRIVFDPSA-N. The full InChI is InChI=1S/C44H53F2N11O6/c1-62-35-3-2-28(20-34(35)54-16-9-37(58)50-43(54)61)42(60)53-18-12-44(13-19-53)10-4-27(5-11-44)23-52-14-6-29(7-15-52)57-25-33(38(51-57)39(45)46)48-41(59)32-22-47-56-17-8-36(49-40(32)56)55-24-31-21-30(55)26-63-31/h2-3,8,17,20,22,25,27,29-31,39H,4-7,9-16,18-19,21,23-24,26H2,1H3,(H,48,59)(H,50,58,61)/t30-,31-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[1-[[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 869.97 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 13 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-methoxybenzoyl]-3-azaspiro[5.5]undecan-9-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 167439846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).