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

C29H35FN6O5S — CID 118641298

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

1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethoxy)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118641298) has the molecular formula C29H35FN6O5S and a molecular weight of 598.70 g/mol. Its IUPAC name is 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethoxy)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethoxy)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118641298
• Molecular Formula: C29H35FN6O5S
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.24
• IUPAC Name: 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethoxy)-4-methoxyphenyl]-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(OCF)c1
• InChI: InChI=1S/C29H35FN6O5S/c1-3-20-5-4-10-36(20)16-24-26(19-6-7-22(40-2)23(13-19)41-17-30)33-29(42-24)34-27(37)21-14-32-25(15-31-21)35-11-8-18(9-12-35)28(38)39/h6-7,13-15,18,20H,3-5,8-12,16-17H2,1-2H3,(H,38,39)(H,33,34,37)/t20-/m1/s1
• InChIKey: HXTAHKBMQXSTEW-HXUWFJFHSA-N
• XLogP: 4.84
• TPSA: 130.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethoxy)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118641298) is 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethoxy)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethoxy)-4-methoxyphenyl]-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(OCF)c1.

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

The InChIKey is HXTAHKBMQXSTEW-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H35FN6O5S/c1-3-20-5-4-10-36(20)16-24-26(19-6-7-22(40-2)23(13-19)41-17-30)33-29(42-24)34-27(37)21-14-32-25(15-31-21)35-11-8-18(9-12-35)28(38)39/h6-7,13-15,18,20H,3-5,8-12,16-17H2,1-2H3,(H,38,39)(H,33,34,37)/t20-/m1/s1.

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

1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethoxy)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 598.70 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(fluoromethoxy)-4-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118641298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).