3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid

C30H38F5N7O3S — CID 118909524

About 3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid

3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid (PubChem CID 118909524) has the molecular formula C30H38F5N7O3S and a molecular weight of 671.74 g/mol. Its IUPAC name is 3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
• PubChem CID: 118909524
• Molecular Formula: C30H38F5N7O3S
• Molecular Weight: 671.74 g/mol
• Exact Mass: 671.27
• IUPAC Name: 3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
• SMILES: CC[C@@H]1CCCN1CC1=C(c2cc(F)cc(C(F)(F)F)c2)NC(Nc2ncnc(N3CCN(CCC(=O)O)[C@H](COC)C3)c2F)S1
• InChI: InChI=1S/C30H38F5N7O3S/c1-3-21-5-4-7-41(21)15-23-26(18-11-19(30(33,34)35)13-20(31)12-18)38-29(46-23)39-27-25(32)28(37-17-36-27)42-10-9-40(8-6-24(43)44)22(14-42)16-45-2/h11-13,17,21-22,29,38H,3-10,14-16H2,1-2H3,(H,43,44)(H,36,37,39)/t21-,22+,29?/m1/s1
• InChIKey: DRKWPOGBWSZKKX-QQRJRCLASA-N
• XLogP: 4.66
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.74
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid (CID 118909524) is 3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid is CC[C@@H]1CCCN1CC1=C(c2cc(F)cc(C(F)(F)F)c2)NC(Nc2ncnc(N3CCN(CCC(=O)O)[C@H](COC)C3)c2F)S1.

What is the InChIKey of 3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid?

The InChIKey is DRKWPOGBWSZKKX-QQRJRCLASA-N. The full InChI is InChI=1S/C30H38F5N7O3S/c1-3-21-5-4-7-41(21)15-23-26(18-11-19(30(33,34)35)13-20(31)12-18)38-29(46-23)39-27-25(32)28(37-17-36-27)42-10-9-40(8-6-24(43)44)22(14-42)16-45-2/h11-13,17,21-22,29,38H,3-10,14-16H2,1-2H3,(H,43,44)(H,36,37,39)/t21-,22+,29?/m1/s1.

What are the key properties of 3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid?

3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid has a molecular weight of 671.74 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).