N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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

C43H48F2N12O5 — CID 170024903

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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 170024903) has the molecular formula C43H48F2N12O5 and a molecular weight of 850.93 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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: 170024903
• Molecular Formula: C43H48F2N12O5
• Molecular Weight: 850.93 g/mol
• Exact Mass: 850.38
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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(C#CCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21
• InChI: InChI=1S/C43H48F2N12O5/c1-52-38-27(4-2-6-32(38)41(51-52)54-17-14-36(58)49-43(54)60)5-3-19-61-30-11-15-53(16-12-30)22-26-7-9-28(10-8-26)57-24-34(37(50-57)39(44)45)47-42(59)33-21-46-56-18-13-35(48-40(33)56)55-23-31-20-29(55)25-62-31/h2,4,6,13,18,21,24,26,28-31,39H,7-12,14-17,19-20,22-23,25H2,1H3,(H,47,59)(H,49,58,60)/t26?,28?,29-,31-/m1/s1
• InChIKey: GUASFRXJFYGGHC-LDXFPKCOSA-N
• XLogP: 4.69
• TPSA: 169.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.93
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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 170024903) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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(C#CCOC3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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 GUASFRXJFYGGHC-LDXFPKCOSA-N. The full InChI is InChI=1S/C43H48F2N12O5/c1-52-38-27(4-2-6-32(38)41(51-52)54-17-14-36(58)49-43(54)60)5-3-19-61-30-11-15-53(16-12-30)22-26-7-9-28(10-8-26)57-24-34(37(50-57)39(44)45)47-42(59)33-21-46-56-18-13-35(48-40(33)56)55-23-31-20-29(55)25-62-31/h2,4,6,13,18,21,24,26,28-31,39H,7-12,14-17,19-20,22-23,25H2,1H3,(H,47,59)(H,49,58,60)/t26?,28?,29-,31-/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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 850.93 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]prop-2-ynoxy]piperidin-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 170024903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).