tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate

C31H36FN5O4 — CID 143346292

About tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate

tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate (PubChem CID 143346292) has the molecular formula C31H36FN5O4 and a molecular weight of 561.66 g/mol. Its IUPAC name is tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate.

Molecular Properties

• Compound Name: tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate
• PubChem CID: 143346292
• Molecular Formula: C31H36FN5O4
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.28
• IUPAC Name: tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate
• SMILES: C/C=C1C(=C(\C)CC(=O)OC(C)(C)C)\CCC\1NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ccnn12
• InChI: InChI=1S/C31H36FN5O4/c1-7-21-22(18(2)15-28(38)41-31(4,5)6)9-11-24(21)36-30(40)26-16-25(35-27-12-13-34-37(26)27)29(39)33-17-20-8-10-23(32)19(3)14-20/h7-8,10,12-14,16,24H,9,11,15,17H2,1-6H3,(H,33,39)(H,36,40)/b21-7+,22-18-
• InChIKey: VSGGFCJOZITZQW-UBCIPFHYSA-N
• XLogP: 4.99
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate?

The IUPAC name of tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate (CID 143346292) is tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate.

What is the SMILES notation for tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate?

The canonical SMILES for tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate is C/C=C1C(=C(\C)CC(=O)OC(C)(C)C)\CCC\1NC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2ccnn12.

What is the InChIKey of tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate?

The InChIKey is VSGGFCJOZITZQW-UBCIPFHYSA-N. The full InChI is InChI=1S/C31H36FN5O4/c1-7-21-22(18(2)15-28(38)41-31(4,5)6)9-11-24(21)36-30(40)26-16-25(35-27-12-13-34-37(26)27)29(39)33-17-20-8-10-23(32)19(3)14-20/h7-8,10,12-14,16,24H,9,11,15,17H2,1-6H3,(H,33,39)(H,36,40)/b21-7+,22-18-.

What are the key properties of tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate?

tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate has a molecular weight of 561.66 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3Z)-3-[(2E)-2-ethylidene-3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]cyclopentylidene]butanoate is sourced from PubChem (CID 143346292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).