methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate

C24H21F2N7O4 — CID 146598907

About methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate

methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate (PubChem CID 146598907) has the molecular formula C24H21F2N7O4 and a molecular weight of 509.47 g/mol. Its IUPAC name is methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate
• PubChem CID: 146598907
• Molecular Formula: C24H21F2N7O4
• Molecular Weight: 509.47 g/mol
• Exact Mass: 509.16
• IUPAC Name: methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate
• SMILES: COC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6CC5CO6)nc34)c(C(F)F)n2)cc1
• InChI: InChI=1S/C24H21F2N7O4/c1-36-24(35)13-2-4-14(5-3-13)33-11-18(20(30-33)21(25)26)28-23(34)17-9-27-32-7-6-19(29-22(17)32)31-10-16-8-15(31)12-37-16/h2-7,9,11,15-16,21H,8,10,12H2,1H3,(H,28,34)/t15?,16-/m1/s1
• InChIKey: WBWVJPNDPNDUHA-OEMAIJDKSA-N
• XLogP: 2.87
• TPSA: 115.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate?

The IUPAC name of methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate (CID 146598907) is methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate.

What is the SMILES notation for methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate?

The canonical SMILES for methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2cc(NC(=O)c3cnn4ccc(N5C[C@H]6CC5CO6)nc34)c(C(F)F)n2)cc1.

What is the InChIKey of methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate?

The InChIKey is WBWVJPNDPNDUHA-OEMAIJDKSA-N. The full InChI is InChI=1S/C24H21F2N7O4/c1-36-24(35)13-2-4-14(5-3-13)33-11-18(20(30-33)21(25)26)28-23(34)17-9-27-32-7-6-19(29-22(17)32)31-10-16-8-15(31)12-37-16/h2-7,9,11,15-16,21H,8,10,12H2,1H3,(H,28,34)/t15?,16-/m1/s1.

What are the key properties of methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate?

methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate has a molecular weight of 509.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-(difluoromethyl)-4-[[5-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]benzoate is sourced from PubChem (CID 146598907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).