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

C30H35F3N6O6S — CID 118630495

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

1-[5-[[5-[[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118630495) has the molecular formula C30H35F3N6O6S and a molecular weight of 664.71 g/mol. Its IUPAC name is 1-[5-[[5-[[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[5-[[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118630495
• Molecular Formula: C30H35F3N6O6S
• Molecular Weight: 664.71 g/mol
• Exact Mass: 664.23
• IUPAC Name: 1-[5-[[5-[[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: CCOC[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1ccc(OC)c(OC(F)(F)F)c1
• InChI: InChI=1S/C30H35F3N6O6S/c1-3-44-17-20-5-4-10-39(20)16-24-26(19-6-7-22(43-2)23(13-19)45-30(31,32)33)36-29(46-24)37-27(40)21-14-35-25(15-34-21)38-11-8-18(9-12-38)28(41)42/h6-7,13-15,18,20H,3-5,8-12,16-17H2,1-2H3,(H,41,42)(H,36,37,40)/t20-/m0/s1
• InChIKey: ORPQWRPBNZZSIS-FQEVSTJZSA-N
• XLogP: 5.06
• TPSA: 139.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[5-[[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118630495) is 1-[5-[[5-[[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethoxy)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-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

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

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

The InChIKey is ORPQWRPBNZZSIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H35F3N6O6S/c1-3-44-17-20-5-4-10-39(20)16-24-26(19-6-7-22(43-2)23(13-19)45-30(31,32)33)36-29(46-24)37-27(40)21-14-35-25(15-34-21)38-11-8-18(9-12-38)28(41)42/h6-7,13-15,18,20H,3-5,8-12,16-17H2,1-2H3,(H,41,42)(H,36,37,40)/t20-/m0/s1.

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

1-[5-[[5-[[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 664.71 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[5-[[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]methyl]-4-[4-methoxy-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118630495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).