2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid

C18H16Cl2FN5O3S2 — CID 25223125

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 25223125) has the molecular formula C18H16Cl2FN5O3S2 and a molecular weight of 504.40 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid
• PubChem CID: 25223125
• Molecular Formula: C18H16Cl2FN5O3S2
• Molecular Weight: 504.40 g/mol
• Exact Mass: 503.01
• IUPAC Name: 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4nccs4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
• InChI: InChI=1S/C18H16Cl2FN5O3S2/c1-7-10(19)11(20)12(23-7)15(27)24-9-2-4-26(6-8(9)21)18-25-13(14(31-18)17(28)29)16-22-3-5-30-16/h3,5,8-9,23H,2,4,6H2,1H3,(H,24,27)(H,28,29)/t8-,9+/m0/s1
• InChIKey: QWDZASVGBGYUNP-DTWKUNHWSA-N
• XLogP: 4.25
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.40
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid (CID 25223125) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4nccs4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl.

What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid?

The InChIKey is QWDZASVGBGYUNP-DTWKUNHWSA-N. The full InChI is InChI=1S/C18H16Cl2FN5O3S2/c1-7-10(19)11(20)12(23-7)15(27)24-9-2-4-26(6-8(9)21)18-25-13(14(31-18)17(28)29)16-22-3-5-30-16/h3,5,8-9,23H,2,4,6H2,1H3,(H,24,27)(H,28,29)/t8-,9+/m0/s1.

What are the key properties of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid?

2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 504.40 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-(1,3-thiazol-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).