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

C30H36ClF4N7O3S — CID 118909464

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

3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid (PubChem CID 118909464) has the molecular formula C30H36ClF4N7O3S and a molecular weight of 686.18 g/mol. Its IUPAC name is 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-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-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
• PubChem CID: 118909464
• Molecular Formula: C30H36ClF4N7O3S
• Molecular Weight: 686.18 g/mol
• Exact Mass: 685.22
• IUPAC Name: 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
• SMILES: COC[C@@H]1CN(c2ncnc(Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCCC[C@H]4C)s3)c2F)CCN1CCC(=O)O
• InChI: InChI=1S/C30H36ClF4N7O3S/c1-18-5-3-4-9-41(18)15-23-26(19-6-7-22(31)21(13-19)30(33,34)35)38-29(46-23)39-27-25(32)28(37-17-36-27)42-12-11-40(10-8-24(43)44)20(14-42)16-45-2/h6-7,13,17-18,20H,3-5,8-12,14-16H2,1-2H3,(H,43,44)(H,36,37,38,39)/t18-,20+/m1/s1
• InChIKey: OVYIIXDAJUNHDK-QUCCMNQESA-N
• XLogP: 6.14
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.18
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-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-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid (CID 118909464) is 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-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-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-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-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid is COC[C@@H]1CN(c2ncnc(Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCCC[C@H]4C)s3)c2F)CCN1CCC(=O)O.

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

The InChIKey is OVYIIXDAJUNHDK-QUCCMNQESA-N. The full InChI is InChI=1S/C30H36ClF4N7O3S/c1-18-5-3-4-9-41(18)15-23-26(19-6-7-22(31)21(13-19)30(33,34)35)38-29(46-23)39-27-25(32)28(37-17-36-27)42-12-11-40(10-8-24(43)44)20(14-42)16-45-2/h6-7,13,17-18,20H,3-5,8-12,14-16H2,1-2H3,(H,43,44)(H,36,37,38,39)/t18-,20+/m1/s1.

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

3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid has a molecular weight of 686.18 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).