ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C28H29F3N8O4 — CID 19460123

About ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19460123) has the molecular formula C28H29F3N8O4 and a molecular weight of 598.59 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19460123
• Molecular Formula: C28H29F3N8O4
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.23
• IUPAC Name: ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccc(F)cc5)nc34)c(C)n2)CC1
• InChI: InChI=1S/C28H29F3N8O4/c1-4-43-28(42)37-11-9-36(10-12-37)27(41)17(3)38-15-22(16(2)35-38)34-26(40)20-14-32-39-23(24(30)31)13-21(33-25(20)39)18-5-7-19(29)8-6-18/h5-8,13-15,17,24H,4,9-12H2,1-3H3,(H,34,40)
• InChIKey: OKRJWDKJCAFDDU-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 126.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19460123) is ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cnn4c(C(F)F)cc(-c5ccc(F)cc5)nc34)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is OKRJWDKJCAFDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O4/c1-4-43-28(42)37-11-9-36(10-12-37)27(41)17(3)38-15-22(16(2)35-38)34-26(40)20-14-32-39-23(24(30)31)13-21(33-25(20)39)18-5-7-19(29)8-6-18/h5-8,13-15,17,24H,4,9-12H2,1-3H3,(H,34,40).

What are the key properties of ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 598.59 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19460123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).