3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

C27H32F3N7O3S2 — CID 129016475

IUPAC3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)C[C@@H]3C)cn2)nc1-c1cc(C(F)(F)F)cs1
InChIInChI=1S/C27H32F3N7O3S2/c1-16-4-3-6-36(16)14-21-24(20-10-18(15-41-20)27(28,29)30)33-26(42-21)34-25(40)19-11-32-22(12-31-19)37-9-8-35(13-17(37)2)7-5-23(38)39/h10-12,15-17H,3-9,13-14H2,1-2H3,(H,38,39)(H,33,34,40)/t16-,17+/m1/s1
InChIKeyOHZGFJZSNYLASQ-SJORKVTESA-N
MW623.73 g/mol
LogP4.90
Rot. Bonds9

About 3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid

3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (PubChem CID 129016475) has the molecular formula C27H32F3N7O3S2 and a molecular weight of 623.73 g/mol. Its IUPAC name is 3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
PubChem CID129016475
Molecular FormulaC27H32F3N7O3S2
Molecular Weight623.73 g/mol
Exact Mass623.20
IUPAC Name3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)C[C@@H]3C)cn2)nc1-c1cc(C(F)(F)F)cs1
InChIInChI=1S/C27H32F3N7O3S2/c1-16-4-3-6-36(16)14-21-24(20-10-18(15-41-20)27(28,29)30)33-26(42-21)34-25(40)19-11-32-22(12-31-19)37-9-8-35(13-17(37)2)7-5-23(38)39/h10-12,15-17H,3-9,13-14H2,1-2H3,(H,38,39)(H,33,34,40)/t16-,17+/m1/s1
InChIKeyOHZGFJZSNYLASQ-SJORKVTESA-N
XLogP4.90
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.73
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

1-[5-[[4-(4-chlorothiophen-2-yl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride
CID 77461025
2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanyl-N-(4-thiophen-3-yl-1,3-thiazol-2-yl)acetamide
CID 146269076
N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]-2-[4-oxo-3-(2-phenylethyl)pteridin-2-yl]sulfanylacetamide
CID 146269104
CID 126741248
CID 126741248
1-(5-{[4-(4-chloro-2-thienyl)-5-{[(2R)-2-methylpyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl]carbamoyl}pyrazin-2-yl)piperidine-4-carboxylic acid
CID 77461026
1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 78318586
3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 102004369
Ethyl 1-[5-({4-[3,5-bis(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}carbamoyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 118619669
1-[5-[[4-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118630341
1-[5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118630344
1-[5-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118630349
1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118630362

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid (CID 129016475) is 3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)C[C@@H]3C)cn2)nc1-c1cc(C(F)(F)F)cs1.
What is the InChIKey of 3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
The InChIKey is OHZGFJZSNYLASQ-SJORKVTESA-N. The full InChI is InChI=1S/C27H32F3N7O3S2/c1-16-4-3-6-36(16)14-21-24(20-10-18(15-41-20)27(28,29)30)33-26(42-21)34-25(40)19-11-32-22(12-31-19)37-9-8-35(13-17(37)2)7-5-23(38)39/h10-12,15-17H,3-9,13-14H2,1-2H3,(H,38,39)(H,33,34,40)/t16-,17+/m1/s1.
What are the key properties of 3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid?
3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid has a molecular weight of 623.73 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-methyl-4-[5-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[4-(trifluoromethyl)thiophen-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 129016475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).