N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C43H53F2N11O5 — CID 175623112

About N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(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-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175623112) has the molecular formula C43H53F2N11O5 and a molecular weight of 841.96 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(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-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 175623112
• Molecular Formula: C43H53F2N11O5
• Molecular Weight: 841.96 g/mol
• Exact Mass: 841.42
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCCC(C(=O)NC=O)c1noc2c(CCCN3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CC9CC8CO9)nc67)c(C(F)F)n5)CC4)CC3)cccc12
• InChI: InChI=1S/C43H53F2N11O5/c1-2-5-33(42(58)46-26-57)37-32-8-3-6-28(39(32)61-51-37)7-4-14-52-16-18-53(19-17-52)22-27-9-11-29(12-10-27)56-24-35(38(50-56)40(44)45)48-43(59)34-21-47-55-15-13-36(49-41(34)55)54-23-31-20-30(54)25-60-31/h3,6,8,13,15,21,24,26-27,29-31,33,40H,2,4-5,7,9-12,14,16-20,22-23,25H2,1H3,(H,48,59)(H,46,57,58)
• InChIKey: HUNVXZLDFOEJBR-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 168.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.96
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(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-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175623112) is N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(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-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(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-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCC(C(=O)NC=O)c1noc2c(CCCN3CCN(CC4CCC(n5cc(NC(=O)c6cnn7ccc(N8CC9CC8CO9)nc67)c(C(F)F)n5)CC4)CC3)cccc12.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is HUNVXZLDFOEJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53F2N11O5/c1-2-5-33(42(58)46-26-57)37-32-8-3-6-28(39(32)61-51-37)7-4-14-52-16-18-53(19-17-52)22-27-9-11-29(12-10-27)56-24-35(38(50-56)40(44)45)48-43(59)34-21-47-55-15-13-36(49-41(34)55)54-23-31-20-30(54)25-60-31/h3,6,8,13,15,21,24,26-27,29-31,33,40H,2,4-5,7,9-12,14,16-20,22-23,25H2,1H3,(H,48,59)(H,46,57,58).

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(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-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 841.96 g/mol, XLogP of 5.37, 16 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-(1-formamido-1-oxopentan-2-yl)-1,2-benzoxazol-7-yl]propyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175623112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).