3-[(3R)-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;dihydrochloride

C27H34Cl2F3N7O3S2 — CID 126741290

IUPAC3-[(3R)-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;dihydrochloride
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)C[C@H]3C)cn2)nc1-c1cc(C(F)(F)F)cs1.Cl.Cl
InChIInChI=1S/C27H32F3N7O3S2.2ClH/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);2*1H/t16-,17-;;/m1../s1
InChIKeyUJSRTVNAWPOBEB-QAPNYFPESA-N
MW696.65 g/mol
LogP5.75
Rot. Bonds9

About 3-[(3R)-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;dihydrochloride

3-[(3R)-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;dihydrochloride (PubChem CID 126741290) has the molecular formula C27H34Cl2F3N7O3S2 and a molecular weight of 696.65 g/mol. Its IUPAC name is 3-[(3R)-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;dihydrochloride.

Molecular Properties

Compound Name3-[(3R)-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;dihydrochloride
PubChem CID126741290
Molecular FormulaC27H34Cl2F3N7O3S2
Molecular Weight696.65 g/mol
Exact Mass695.15
IUPAC Name3-[(3R)-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;dihydrochloride
SMILESC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)C[C@H]3C)cn2)nc1-c1cc(C(F)(F)F)cs1.Cl.Cl
InChIInChI=1S/C27H32F3N7O3S2.2ClH/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);2*1H/t16-,17-;;/m1../s1
InChIKeyUJSRTVNAWPOBEB-QAPNYFPESA-N
XLogP5.75
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.65
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(3R)-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;dihydrochloride 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
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;dihydrochloride
CID 156017621
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
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
1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118630400

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-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;dihydrochloride?
The IUPAC name of 3-[(3R)-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;dihydrochloride (CID 126741290) is 3-[(3R)-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;dihydrochloride.
What is the SMILES notation for 3-[(3R)-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;dihydrochloride?
The canonical SMILES for 3-[(3R)-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;dihydrochloride is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCN(CCC(=O)O)C[C@H]3C)cn2)nc1-c1cc(C(F)(F)F)cs1.Cl.Cl.
What is the InChIKey of 3-[(3R)-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;dihydrochloride?
The InChIKey is UJSRTVNAWPOBEB-QAPNYFPESA-N. The full InChI is InChI=1S/C27H32F3N7O3S2.2ClH/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);2*1H/t16-,17-;;/m1../s1.
What are the key properties of 3-[(3R)-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;dihydrochloride?
3-[(3R)-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;dihydrochloride has a molecular weight of 696.65 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-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;dihydrochloride is sourced from PubChem (CID 126741290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).