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

C28H30ClF3N6O3S — CID 118630475

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

1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630475) has the molecular formula C28H30ClF3N6O3S and a molecular weight of 623.10 g/mol. Its IUPAC name is 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118630475
• Molecular Formula: C28H30ClF3N6O3S
• Molecular Weight: 623.10 g/mol
• Exact Mass: 622.17
• IUPAC Name: 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-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(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H30ClF3N6O3S/c1-2-18-4-3-9-38(18)15-22-24(17-5-6-20(29)19(12-17)28(30,31)32)35-27(42-22)36-25(39)21-13-34-23(14-33-21)37-10-7-16(8-11-37)26(40)41/h5-6,12-14,16,18H,2-4,7-11,15H2,1H3,(H,40,41)(H,35,36,39)/t18-/m1/s1
• InChIKey: OBKFBAZAZIORKG-GOSISDBHSA-N
• XLogP: 6.20
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.10
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630475) is 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-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(Cl)c(C(F)(F)F)c1.

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

The InChIKey is OBKFBAZAZIORKG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30ClF3N6O3S/c1-2-18-4-3-9-38(18)15-22-24(17-5-6-20(29)19(12-17)28(30,31)32)35-27(42-22)36-25(39)21-13-34-23(14-33-21)37-10-7-16(8-11-37)26(40)41/h5-6,12-14,16,18H,2-4,7-11,15H2,1H3,(H,40,41)(H,35,36,39)/t18-/m1/s1.

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

1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 623.10 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118630475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).