ethyl 3-[(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-methylpiperazin-1-yl]propanoate

C31H37F4N7O3S — CID 126741260

IUPACethyl 3-[(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-methylpiperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)[C@@H](C)C1
InChIInChI=1S/C31H37F4N7O3S/c1-4-45-27(43)7-9-40-10-11-42(20(3)17-40)26-16-36-24(15-37-26)29(44)39-30-38-28(25(46-30)18-41-8-5-6-19(41)2)21-12-22(31(33,34)35)14-23(32)13-21/h12-16,19-20H,4-11,17-18H2,1-3H3,(H,38,39,44)/t19-,20+/m1/s1
InChIKeyBMXWSYPNSQHXIU-UXHICEINSA-N
MW663.74 g/mol
LogP5.46
Rot. Bonds10

About ethyl 3-[(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-methylpiperazin-1-yl]propanoate

ethyl 3-[(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-methylpiperazin-1-yl]propanoate (PubChem CID 126741260) has the molecular formula C31H37F4N7O3S and a molecular weight of 663.74 g/mol. Its IUPAC name is ethyl 3-[(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-methylpiperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(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-methylpiperazin-1-yl]propanoate
PubChem CID126741260
Molecular FormulaC31H37F4N7O3S
Molecular Weight663.74 g/mol
Exact Mass663.26
IUPAC Nameethyl 3-[(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-methylpiperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)[C@@H](C)C1
InChIInChI=1S/C31H37F4N7O3S/c1-4-45-27(43)7-9-40-10-11-42(20(3)17-40)26-16-36-24(15-37-26)29(44)39-30-38-28(25(46-30)18-41-8-5-6-19(41)2)21-12-22(31(33,34)35)14-23(32)13-21/h12-16,19-20H,4-11,17-18H2,1-3H3,(H,38,39,44)/t19-,20+/m1/s1
InChIKeyBMXWSYPNSQHXIU-UXHICEINSA-N
XLogP5.46
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[(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-methylpiperazin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(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-methylpiperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(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-methylpiperazin-1-yl]propanoate (CID 126741260) is ethyl 3-[(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-methylpiperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(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-methylpiperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(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-methylpiperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2cnc(C(=O)Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)cn2)[C@@H](C)C1.
What is the InChIKey of ethyl 3-[(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-methylpiperazin-1-yl]propanoate?
The InChIKey is BMXWSYPNSQHXIU-UXHICEINSA-N. The full InChI is InChI=1S/C31H37F4N7O3S/c1-4-45-27(43)7-9-40-10-11-42(20(3)17-40)26-16-36-24(15-37-26)29(44)39-30-38-28(25(46-30)18-41-8-5-6-19(41)2)21-12-22(31(33,34)35)14-23(32)13-21/h12-16,19-20H,4-11,17-18H2,1-3H3,(H,38,39,44)/t19-,20+/m1/s1.
What are the key properties of ethyl 3-[(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-methylpiperazin-1-yl]propanoate?
ethyl 3-[(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-methylpiperazin-1-yl]propanoate has a molecular weight of 663.74 g/mol, XLogP of 5.46, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(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-methylpiperazin-1-yl]propanoate is sourced from PubChem (CID 126741260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).