1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C28H32F4N6O3S — CID 126550630

About 1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 126550630) has the molecular formula C28H32F4N6O3S and a molecular weight of 608.66 g/mol. Its IUPAC name is 1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 126550630
• Molecular Formula: C28H32F4N6O3S
• Molecular Weight: 608.66 g/mol
• Exact Mass: 608.22
• IUPAC Name: 1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CC[C@@H]1CCCN1Cc1sc(NC(O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H32F4N6O3S/c1-2-20-4-3-7-38(20)15-22-24(17-10-18(28(30,31)32)12-19(29)11-17)35-27(42-22)36-25(39)21-13-34-23(14-33-21)37-8-5-16(6-9-37)26(40)41/h10-14,16,20,25,39H,2-9,15H2,1H3,(H,35,36)(H,40,41)/t20-,25?/m1/s1
• InChIKey: OXLHUJQBSPGPBD-VGOKPJQXSA-N
• XLogP: 5.54
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 126550630) is 1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CC[C@@H]1CCCN1Cc1sc(NC(O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The InChIKey is OXLHUJQBSPGPBD-VGOKPJQXSA-N. The full InChI is InChI=1S/C28H32F4N6O3S/c1-2-20-4-3-7-38(20)15-22-24(17-10-18(28(30,31)32)12-19(29)11-17)35-27(42-22)36-25(39)21-13-34-23(14-33-21)37-8-5-16(6-9-37)26(40)41/h10-14,16,20,25,39H,2-9,15H2,1H3,(H,35,36)(H,40,41)/t20-,25?/m1/s1.

What are the key properties of 1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 608.66 g/mol, XLogP of 5.54, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-hydroxymethyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 126550630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).