N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C46H52F2N14O4 — CID 175761322

About N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175761322) has the molecular formula C46H52F2N14O4 and a molecular weight of 903.01 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 175761322
• Molecular Formula: C46H52F2N14O4
• Molecular Weight: 903.01 g/mol
• Exact Mass: 902.43
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2cccc(-c3cnn(C4CC5CN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10CCOC%11(CC%11)C%10)nc89)c(C(F)F)n7)CC6)CC5C4)c3)c21
• InChI: InChI=1S/C46H52F2N14O4/c1-56-40-33(3-2-4-34(40)43(55-56)59-13-10-38(63)53-45(59)65)30-19-49-61(24-30)32-17-28-22-57(23-29(28)18-32)21-27-5-7-31(8-6-27)62-25-36(39(54-62)41(47)48)51-44(64)35-20-50-60-14-9-37(52-42(35)60)58-15-16-66-46(26-58)11-12-46/h2-4,9,14,19-20,24-25,27-29,31-32,41H,5-8,10-13,15-18,21-23,26H2,1H3,(H,51,64)(H,53,63,65)
• InChIKey: DVCGYDRTZFDJRI-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 177.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.01
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175761322) is N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1nc(N2CCC(=O)NC2=O)c2cccc(-c3cnn(C4CC5CN(CC6CCC(n7cc(NC(=O)c8cnn9ccc(N%10CCOC%11(CC%11)C%10)nc89)c(C(F)F)n7)CC6)CC5C4)c3)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is DVCGYDRTZFDJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F2N14O4/c1-56-40-33(3-2-4-34(40)43(55-56)59-13-10-38(63)53-45(59)65)30-19-49-61(24-30)32-17-28-22-57(23-29(28)18-32)21-27-5-7-31(8-6-27)62-25-36(39(54-62)41(47)48)51-44(64)35-20-50-60-14-9-37(52-42(35)60)58-15-16-66-46(26-58)11-12-46/h2-4,9,14,19-20,24-25,27-29,31-32,41H,5-8,10-13,15-18,21-23,26H2,1H3,(H,51,64)(H,53,63,65).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 903.01 g/mol, XLogP of 6.00, 10 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-[[5-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]pyrazol-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-oxa-7-azaspiro[2.5]octan-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175761322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).