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

C29H33F3N6O4S — CID 118630491

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

1-[5-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630491) has the molecular formula C29H33F3N6O4S and a molecular weight of 618.68 g/mol. Its IUPAC name is 1-[5-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118630491
• Molecular Formula: C29H33F3N6O4S
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.22
• IUPAC Name: 1-[5-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CC[C@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(OC)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H33F3N6O4S/c1-3-19-5-4-10-38(19)16-23-25(18-6-7-22(42-2)20(13-18)29(30,31)32)35-28(43-23)36-26(39)21-14-34-24(15-33-21)37-11-8-17(9-12-37)27(40)41/h6-7,13-15,17,19H,3-5,8-12,16H2,1-2H3,(H,40,41)(H,35,36,39)/t19-/m0/s1
• InChIKey: FBQAMPBIZPAOEQ-IBGZPJMESA-N
• XLogP: 5.56
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630491) is 1-[5-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methoxy-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-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is CC[C@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(OC)c(C(F)(F)F)c1.

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

The InChIKey is FBQAMPBIZPAOEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C29H33F3N6O4S/c1-3-19-5-4-10-38(19)16-23-25(18-6-7-22(42-2)20(13-18)29(30,31)32)35-28(43-23)36-26(39)21-14-34-24(15-33-21)37-11-8-17(9-12-37)27(40)41/h6-7,13-15,17,19H,3-5,8-12,16H2,1-2H3,(H,40,41)(H,35,36,39)/t19-/m0/s1.

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

1-[5-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 618.68 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118630491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).