1-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

C31H37F3N6O5S — CID 144691599

About 1-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid

1-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 144691599) has the molecular formula C31H37F3N6O5S and a molecular weight of 662.74 g/mol. Its IUPAC name is 1-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 144691599
• Molecular Formula: C31H37F3N6O5S
• Molecular Weight: 662.74 g/mol
• Exact Mass: 662.25
• IUPAC Name: 1-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CCC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(OCCCO)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H37F3N6O5S/c1-2-21-5-3-10-40(21)18-25-27(20-6-7-24(45-14-4-13-41)22(15-20)31(32,33)34)37-30(46-25)38-28(42)23-16-36-26(17-35-23)39-11-8-19(9-12-39)29(43)44/h6-7,15-17,19,21,41H,2-5,8-14,18H2,1H3,(H,43,44)(H,37,38,42)
• InChIKey: UWAOUTKHGSQJNX-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 141.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.74
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 144691599) is 1-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CCC1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(OCCCO)c(C(F)(F)F)c1.

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

The InChIKey is UWAOUTKHGSQJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O5S/c1-2-21-5-3-10-40(21)18-25-27(20-6-7-24(45-14-4-13-41)22(15-20)31(32,33)34)37-30(46-25)38-28(42)23-16-36-26(17-35-23)39-11-8-19(9-12-39)29(43)44/h6-7,15-17,19,21,41H,2-5,8-14,18H2,1H3,(H,43,44)(H,37,38,42).

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

1-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 662.74 g/mol, XLogP of 5.31, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-[(2-ethylpyrrolidin-1-yl)methyl]-4-[4-(3-hydroxypropoxy)-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144691599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).