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

C27H30ClFN6O3S — CID 118641333

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

1-[5-[[4-[3-chloro-5-(fluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118641333) has the molecular formula C27H30ClFN6O3S and a molecular weight of 573.09 g/mol. Its IUPAC name is 1-[5-[[4-[3-chloro-5-(fluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[[4-[3-chloro-5-(fluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118641333
• Molecular Formula: C27H30ClFN6O3S
• Molecular Weight: 573.09 g/mol
• Exact Mass: 572.18
• IUPAC Name: 1-[5-[[4-[3-chloro-5-(fluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(Cl)cc(CF)c1
• InChI: InChI=1S/C27H30ClFN6O3S/c1-16-3-2-6-35(16)15-22-24(19-9-17(12-29)10-20(28)11-19)32-27(39-22)33-25(36)21-13-31-23(14-30-21)34-7-4-18(5-8-34)26(37)38/h9-11,13-14,16,18H,2-8,12,15H2,1H3,(H,37,38)(H,32,33,36)/t16-/m1/s1
• InChIKey: XYYNGDAKMPMKEF-MRXNPFEDSA-N
• XLogP: 5.26
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.09
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[5-[[4-[3-chloro-5-(fluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118641333) is 1-[5-[[4-[3-chloro-5-(fluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-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-[3-chloro-5-(fluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[5-[[4-[3-chloro-5-(fluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is C[C@@H]1CCCN1Cc1sc(NC(=O)c2cnc(N3CCC(C(=O)O)CC3)cn2)nc1-c1cc(Cl)cc(CF)c1.

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

The InChIKey is XYYNGDAKMPMKEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H30ClFN6O3S/c1-16-3-2-6-35(16)15-22-24(19-9-17(12-29)10-20(28)11-19)32-27(39-22)33-25(36)21-13-31-23(14-30-21)34-7-4-18(5-8-34)26(37)38/h9-11,13-14,16,18H,2-8,12,15H2,1H3,(H,37,38)(H,32,33,36)/t16-/m1/s1.

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

1-[5-[[4-[3-chloro-5-(fluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 573.09 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-[3-chloro-5-(fluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 118641333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).