N-[3-(difluoromethyl)-1-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H52F2N14O4 — CID 176575221

About N-[3-(difluoromethyl)-1-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]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-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]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 176575221) has the molecular formula C43H52F2N14O4 and a molecular weight of 866.98 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]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-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]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: 176575221
• Molecular Formula: C43H52F2N14O4
• Molecular Weight: 866.98 g/mol
• Exact Mass: 866.43
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2cccc(N3CC(CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)C3)c21
• InChI: InChI=1S/C43H52F2N14O4/c1-52-38-31(41(51-52)56-11-10-36(60)49-43(56)62)3-2-4-34(38)55-21-27(22-55)20-54-15-13-53(14-16-54)19-26-5-7-28(8-6-26)59-24-33(37(50-59)39(44)45)47-42(61)32-18-46-58-12-9-35(48-40(32)58)57-23-30-17-29(57)25-63-30/h2-4,9,12,18,24,26-30,39H,5-8,10-11,13-17,19-23,25H2,1H3,(H,47,61)(H,49,60,62)/t26?,28?,29-,30-/m1/s1
• InChIKey: TZUTYJKMQHVPNN-URTKFSOYSA-N
• XLogP: 3.91
• TPSA: 166.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.98
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]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-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 176575221) is N-[3-(difluoromethyl)-1-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]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-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]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-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1nc(N2CCC(=O)NC2=O)c2cccc(N3CC(CN4CCN(CC5CCC(n6cc(NC(=O)c7cnn8ccc(N9C[C@H]%10C[C@@H]9CO%10)nc78)c(C(F)F)n6)CC5)CC4)C3)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]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 TZUTYJKMQHVPNN-URTKFSOYSA-N. The full InChI is InChI=1S/C43H52F2N14O4/c1-52-38-31(41(51-52)56-11-10-36(60)49-43(56)62)3-2-4-34(38)55-21-27(22-55)20-54-15-13-53(14-16-54)19-26-5-7-28(8-6-26)59-24-33(37(50-59)39(44)45)47-42(61)32-18-46-58-12-9-35(48-40(32)58)57-23-30-17-29(57)25-63-30/h2-4,9,12,18,24,26-30,39H,5-8,10-11,13-17,19-23,25H2,1H3,(H,47,61)(H,49,60,62)/t26?,28?,29-,30-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]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-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]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 866.98 g/mol, XLogP of 3.91, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]azetidin-3-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]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 176575221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).