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

C31H42ClF2N7O2S — CID 118909512

About 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

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 (PubChem CID 118909512) has the molecular formula C31H42ClF2N7O2S and a molecular weight of 650.24 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 118909512
• Molecular Formula: C31H42ClF2N7O2S
• Molecular Weight: 650.24 g/mol
• Exact Mass: 649.28
• IUPAC Name: 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
• SMILES: CCOC(=O)CCN1CCN(C2=NCNC(Nc3nc(-c4ccc(Cl)c(CC)c4)c(CN4CCC[C@H]4C)s3)=C2F)C[C@H]1CF
• InChI: InChI=1S/C31H42ClF2N7O2S/c1-4-21-15-22(8-9-24(21)32)28-25(18-40-11-6-7-20(40)3)44-31(37-28)38-29-27(34)30(36-19-35-29)41-14-13-39(23(16-33)17-41)12-10-26(42)43-5-2/h8-9,15,20,23,35H,4-7,10-14,16-19H2,1-3H3,(H,37,38)/t20-,23-/m1/s1
• InChIKey: OWJNDSIKHINNRS-NFBKMPQASA-N
• XLogP: 5.43
• TPSA: 85.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.24
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)CCN1CCN(C2=NCNC(Nc3nc(-c4ccc(Cl)c(CC)c4)c(CN4CCC[C@H]4C)s3)=C2F)C[C@H]1CF.

What is the InChIKey of 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?

The InChIKey is OWJNDSIKHINNRS-NFBKMPQASA-N. The full InChI is InChI=1S/C31H42ClF2N7O2S/c1-4-21-15-22(8-9-24(21)32)28-25(18-40-11-6-7-20(40)3)44-31(37-28)38-29-27(34)30(36-19-35-29)41-14-13-39(23(16-33)17-41)12-10-26(42)43-5-2/h8-9,15,20,23,35H,4-7,10-14,16-19H2,1-3H3,(H,37,38)/t20-,23-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 650.24 g/mol, XLogP of 5.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 118909512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).