tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate

C31H37F4N7O3S — CID 129016467

About tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 129016467) has the molecular formula C31H37F4N7O3S and a molecular weight of 663.74 g/mol. Its IUPAC name is tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 129016467
• Molecular Formula: C31H37F4N7O3S
• Molecular Weight: 663.74 g/mol
• Exact Mass: 663.26
• IUPAC Name: tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H37F4N7O3S/c1-18-7-6-8-40(18)17-24-26(20-11-21(31(33,34)35)13-22(32)12-20)38-28(46-24)39-27(43)23-14-37-25(15-36-23)42-10-9-41(16-19(42)2)29(44)45-30(3,4)5/h11-15,18-19H,6-10,16-17H2,1-5H3,(H,38,39,43)/t18-,19+/m1/s1
• InChIKey: VKZRZDCRNQLOMS-MOPGFXCFSA-N
• XLogP: 6.44
• TPSA: 103.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.74
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate (CID 129016467) is tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is VKZRZDCRNQLOMS-MOPGFXCFSA-N. The full InChI is InChI=1S/C31H37F4N7O3S/c1-18-7-6-8-40(18)17-24-26(20-11-21(31(33,34)35)13-22(32)12-20)38-28(46-24)39-27(43)23-14-37-25(15-36-23)42-10-9-41(16-19(42)2)29(44)45-30(3,4)5/h11-15,18-19H,6-10,16-17H2,1-5H3,(H,38,39,43)/t18-,19+/m1/s1.

What are the key properties of tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 663.74 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 129016467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).