3-[(3R)-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-methylpiperazin-1-yl]propanoic acid

C29H33F4N7O3S — CID 126741281

IUPAC3-[(3R)-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-methylpiperazin-1-yl]propanoic acid
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)C[C@H]3C)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F4N7O3S/c1-17-4-3-6-39(17)16-23-26(19-10-20(29(31,32)33)12-21(30)11-19)36-28(44-23)37-27(43)22-13-35-24(14-34-22)40-9-8-38(15-18(40)2)7-5-25(41)42/h10-14,17-18H,3-9,15-16H2,1-2H3,(H,41,42)(H,36,37,43)/t17-,18-/m1/s1
InChIKeySJVQKALOOKKDRY-QZTJIDSGSA-N
MW635.69 g/mol
LogP4.98
Rot. Bonds9

About 3-[(3R)-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-methylpiperazin-1-yl]propanoic acid

3-[(3R)-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-methylpiperazin-1-yl]propanoic acid (PubChem CID 126741281) has the molecular formula C29H33F4N7O3S and a molecular weight of 635.69 g/mol. Its IUPAC name is 3-[(3R)-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-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-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-methylpiperazin-1-yl]propanoic acid
PubChem CID126741281
Molecular FormulaC29H33F4N7O3S
Molecular Weight635.69 g/mol
Exact Mass635.23
IUPAC Name3-[(3R)-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-methylpiperazin-1-yl]propanoic acid
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)C[C@H]3C)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F4N7O3S/c1-17-4-3-6-39(17)16-23-26(19-10-20(29(31,32)33)12-21(30)11-19)36-28(44-23)37-27(43)22-13-35-24(14-34-22)40-9-8-38(15-18(40)2)7-5-25(41)42/h10-14,17-18H,3-9,15-16H2,1-2H3,(H,41,42)(H,36,37,43)/t17-,18-/m1/s1
InChIKeySJVQKALOOKKDRY-QZTJIDSGSA-N
XLogP4.98
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.69
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[(3R)-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-methylpiperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-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-methylpiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[(3R)-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-methylpiperazin-1-yl]propanoic acid (CID 126741281) is 3-[(3R)-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-methylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-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-methylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-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-methylpiperazin-1-yl]propanoic acid is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)C[C@H]3C)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[(3R)-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-methylpiperazin-1-yl]propanoic acid?
The InChIKey is SJVQKALOOKKDRY-QZTJIDSGSA-N. The full InChI is InChI=1S/C29H33F4N7O3S/c1-17-4-3-6-39(17)16-23-26(19-10-20(29(31,32)33)12-21(30)11-19)36-28(44-23)37-27(43)22-13-35-24(14-34-22)40-9-8-38(15-18(40)2)7-5-25(41)42/h10-14,17-18H,3-9,15-16H2,1-2H3,(H,41,42)(H,36,37,43)/t17-,18-/m1/s1.
What are the key properties of 3-[(3R)-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-methylpiperazin-1-yl]propanoic acid?
3-[(3R)-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-methylpiperazin-1-yl]propanoic acid has a molecular weight of 635.69 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-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-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 126741281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).