ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate

C30H35ClF3N7O3S — CID 129016682

IUPACethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCCC4C)s3)cn2)CC1
InChIInChI=1S/C30H35ClF3N7O3S/c1-4-44-28(43)19(3)39-10-12-40(13-11-39)25-16-35-23(15-36-25)27(42)38-29-37-26(24(45-29)17-41-9-5-6-18(41)2)20-7-8-22(31)21(14-20)30(32,33)34/h7-8,14-16,18-19H,4-6,9-13,17H2,1-3H3,(H,37,38,42)
InChIKeyNLWAVQAMAVBUBM-UHFFFAOYSA-N
MW666.17 g/mol
LogP5.58
Rot. Bonds9

About ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate

ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (PubChem CID 129016682) has the molecular formula C30H35ClF3N7O3S and a molecular weight of 666.17 g/mol. Its IUPAC name is ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
PubChem CID129016682
Molecular FormulaC30H35ClF3N7O3S
Molecular Weight666.17 g/mol
Exact Mass665.22
IUPAC Nameethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCCC4C)s3)cn2)CC1
InChIInChI=1S/C30H35ClF3N7O3S/c1-4-44-28(43)19(3)39-10-12-40(13-11-39)25-16-35-23(15-36-25)27(42)38-29-37-26(24(45-29)17-41-9-5-6-18(41)2)20-7-8-22(31)21(14-20)30(32,33)34/h7-8,14-16,18-19H,4-6,9-13,17H2,1-3H3,(H,37,38,42)
InChIKeyNLWAVQAMAVBUBM-UHFFFAOYSA-N
XLogP5.58
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.17
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate with MolForge

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Related Compounds

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
1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid;dihydrochloride
CID 156016928
N-[5-[1-[4-chloro-3-(trifluoromethyl)phenyl]ethylcarbamothioylamino]-2-pyridyl]thiazole-4-carboxamide
CID 9870008
Ethyl 2-[4-[3-chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperazin-1-yl]acetate
CID 15948979
5-chloro-N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-6-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]pyridine-3-carboxamide
CID 15950245
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
2-[4-[3-Chloro-5-[[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyridin-2-yl]piperazin-1-yl]acetic acid
CID 87861307
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
sodium;1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-propylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
CID 118619609
Ethyl 1-[5-({5-(acetoxymethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}carbamoyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 118619615
ethyl 1-{5-[(4-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-5-{[(2R)-2-methylpyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)carbamoyl]pyrazin-2-yl}piperidine-4-carboxylate
CID 118619637
Ethyl 1-[5-({4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl}carbamoyl)pyrazin-2-yl]piperidine-4-carboxylate
CID 118619654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate (CID 129016682) is ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate is CCOC(=O)C(C)N1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCCC4C)s3)cn2)CC1.
What is the InChIKey of ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
The InChIKey is NLWAVQAMAVBUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N7O3S/c1-4-44-28(43)19(3)39-10-12-40(13-11-39)25-16-35-23(15-36-25)27(42)38-29-37-26(24(45-29)17-41-9-5-6-18(41)2)20-7-8-22(31)21(14-20)30(32,33)34/h7-8,14-16,18-19H,4-6,9-13,17H2,1-3H3,(H,37,38,42).
What are the key properties of ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate?
ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate has a molecular weight of 666.17 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 129016682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).