1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid

C29H34F2N6O4S — CID 118641303

About 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid

1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid (PubChem CID 118641303) has the molecular formula C29H34F2N6O4S and a molecular weight of 600.69 g/mol. Its IUPAC name is 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid
• PubChem CID: 118641303
• Molecular Formula: C29H34F2N6O4S
• Molecular Weight: 600.69 g/mol
• Exact Mass: 600.23
• IUPAC Name: 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid
• SMILES: CC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(F)(C(=O)O)CC3)cn2)nc1-c1ccc(OC)c(CF)c1
• InChI: InChI=1S/C29H34F2N6O4S/c1-3-20-5-4-10-37(20)17-23-25(18-6-7-22(41-2)19(13-18)14-30)34-28(42-23)35-26(38)21-15-33-24(16-32-21)36-11-8-29(31,9-12-36)27(39)40/h6-7,13,15-16,20H,3-5,8-12,14,17H2,1-2H3,(H,39,40)(H,34,35,38)/t20-/m1/s1
• InChIKey: NYBJFCMKKCTFIC-HXUWFJFHSA-N
• XLogP: 5.10
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.69
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid?

The IUPAC name of 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid (CID 118641303) is 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid?

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

What is the InChIKey of 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid?

The InChIKey is NYBJFCMKKCTFIC-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H34F2N6O4S/c1-3-20-5-4-10-37(20)17-23-25(18-6-7-22(41-2)19(13-18)14-30)34-28(42-23)35-26(38)21-15-33-24(16-32-21)36-11-8-29(31,9-12-36)27(39)40/h6-7,13,15-16,20H,3-5,8-12,14,17H2,1-2H3,(H,39,40)(H,34,35,38)/t20-/m1/s1.

What are the key properties of 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid?

1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid has a molecular weight of 600.69 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 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-(fluoromethyl)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-4-fluoropiperidine-4-carboxylic acid is sourced from PubChem (CID 118641303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).