tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate

C30H30ClFN4O4S — CID 142738631

About tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate

tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate (PubChem CID 142738631) has the molecular formula C30H30ClFN4O4S and a molecular weight of 597.11 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate
• PubChem CID: 142738631
• Molecular Formula: C30H30ClFN4O4S
• Molecular Weight: 597.11 g/mol
• Exact Mass: 596.17
• IUPAC Name: tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate
• SMILES: CC(C)[C@H](NC(=O)c1cc(F)cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)s2)c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H30ClFN4O4S/c1-17(2)25(29(39)40-30(3,4)5)34-27(37)18-13-19(32)15-20(14-18)33-28(38)22-16-36(21-9-7-6-8-10-21)35-26(22)23-11-12-24(31)41-23/h6-17,25H,1-5H3,(H,33,38)(H,34,37)/t25-/m0/s1
• InChIKey: BBPNTXAPQNORGI-VWLOTQADSA-N
• XLogP: 6.74
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate?

The IUPAC name of tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate (CID 142738631) is tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate?

The canonical SMILES for tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1cc(F)cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)s2)c1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate?

The InChIKey is BBPNTXAPQNORGI-VWLOTQADSA-N. The full InChI is InChI=1S/C30H30ClFN4O4S/c1-17(2)25(29(39)40-30(3,4)5)34-27(37)18-13-19(32)15-20(14-18)33-28(38)22-16-36(21-9-7-6-8-10-21)35-26(22)23-11-12-24(31)41-23/h6-17,25H,1-5H3,(H,33,38)(H,34,37)/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate?

tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate has a molecular weight of 597.11 g/mol, XLogP of 6.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[3-[[3-(5-chlorothiophen-2-yl)-1-phenylpyrazole-4-carbonyl]amino]-5-fluorobenzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 142738631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).