ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate

C31H42ClFN6O2S — CID 118909448

IUPACethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(C2=CCNC(Nc3nc(-c4ccc(Cl)c(CC)c4)c(CN4CCC[C@H]4C)s3)=C2F)CC1
InChIInChI=1S/C31H42ClFN6O2S/c1-4-22-19-23(8-9-24(22)32)29-26(20-39-13-6-7-21(39)3)42-31(35-29)36-30-28(33)25(10-12-34-30)38-17-15-37(16-18-38)14-11-27(40)41-5-2/h8-10,19,21,34H,4-7,11-18,20H2,1-3H3,(H,35,36)/t21-/m1/s1
InChIKeyNMGABVTZGNUBDS-OAQYLSRUSA-N
MW617.24 g/mol
LogP5.62
Rot. Bonds11

About ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate (PubChem CID 118909448) has the molecular formula C31H42ClFN6O2S and a molecular weight of 617.24 g/mol. Its IUPAC name is ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate
PubChem CID118909448
Molecular FormulaC31H42ClFN6O2S
Molecular Weight617.24 g/mol
Exact Mass616.28
IUPAC Nameethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(C2=CCNC(Nc3nc(-c4ccc(Cl)c(CC)c4)c(CN4CCC[C@H]4C)s3)=C2F)CC1
InChIInChI=1S/C31H42ClFN6O2S/c1-4-22-19-23(8-9-24(22)32)29-26(20-39-13-6-7-21(39)3)42-31(35-29)36-30-28(33)25(10-12-34-30)38-17-15-37(16-18-38)14-11-27(40)41-5-2/h8-10,19,21,34H,4-7,11-18,20H2,1-3H3,(H,35,36)/t21-/m1/s1
InChIKeyNMGABVTZGNUBDS-OAQYLSRUSA-N
XLogP5.62
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.24
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate with MolForge

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Related Compounds

Ethyl 3-[4-[2-[[4-(3-ethyl-5-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate
CID 118909326
ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909349
ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909353
ethyl 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
CID 118909466
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 118909473
3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
CID 118909485
3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid
CID 118909486
ethyl 3-[(2S)-4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]-2-(fluoromethyl)piperazin-1-yl]propanoate
CID 118909512
3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid
CID 118909528
N-[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 129016411
4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-5-[(2-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 129016591
ethyl 3-[4-[5-[1-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]ethenyl]pyrazin-2-yl]piperazin-1-yl]propanoate
CID 130225377

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate (CID 118909448) is ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(C2=CCNC(Nc3nc(-c4ccc(Cl)c(CC)c4)c(CN4CCC[C@H]4C)s3)=C2F)CC1.
What is the InChIKey of ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate?
The InChIKey is NMGABVTZGNUBDS-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H42ClFN6O2S/c1-4-22-19-23(8-9-24(22)32)29-26(20-39-13-6-7-21(39)3)42-31(35-29)36-30-28(33)25(10-12-34-30)38-17-15-37(16-18-38)14-11-27(40)41-5-2/h8-10,19,21,34H,4-7,11-18,20H2,1-3H3,(H,35,36)/t21-/m1/s1.
What are the key properties of ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate?
ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 617.24 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyridin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 118909448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).