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

C27H30Cl2N6O4S — CID 118622541

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

1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (PubChem CID 118622541) has the molecular formula C27H30Cl2N6O4S and a molecular weight of 605.55 g/mol. Its IUPAC name is 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-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-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• PubChem CID: 118622541
• Molecular Formula: C27H30Cl2N6O4S
• Molecular Weight: 605.55 g/mol
• Exact Mass: 604.14
• IUPAC Name: 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
• SMILES: COc1c(Cl)cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)cc1Cl
• InChI: InChI=1S/C27H30Cl2N6O4S/c1-15-4-3-7-35(15)14-21-23(17-10-18(28)24(39-2)19(29)11-17)32-27(40-21)33-25(36)20-12-31-22(13-30-20)34-8-5-16(6-9-34)26(37)38/h10-13,15-16H,3-9,14H2,1-2H3,(H,37,38)(H,32,33,36)/t15-/m1/s1
• InChIKey: YWHFQKVHEWAKTC-OAHLLOKOSA-N
• XLogP: 5.45
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-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-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid (CID 118622541) is 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-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-(3,5-dichloro-4-methoxyphenyl)-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-(3,5-dichloro-4-methoxyphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid is COc1c(Cl)cc(-c2nc(NC(=O)c3cnc(N4CCC(C(=O)O)CC4)cn3)sc2CN2CCC[C@H]2C)cc1Cl.

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

The InChIKey is YWHFQKVHEWAKTC-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H30Cl2N6O4S/c1-15-4-3-7-35(15)14-21-23(17-10-18(28)24(39-2)19(29)11-17)32-27(40-21)33-25(36)20-12-31-22(13-30-20)34-8-5-16(6-9-34)26(37)38/h10-13,15-16H,3-9,14H2,1-2H3,(H,37,38)(H,32,33,36)/t15-/m1/s1.

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

1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-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 605.55 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[4-(3,5-dichloro-4-methoxyphenyl)-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 118622541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).