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

C18H17Cl2FN6O3S2 — CID 25223621

IUPAC4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4csc(N)n4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C18H17Cl2FN6O3S2/c1-6-10(19)11(20)13(23-6)15(28)24-8-2-3-27(4-7(8)21)18-26-12(14(32-18)16(29)30)9-5-31-17(22)25-9/h5,7-8,23H,2-4H2,1H3,(H2,22,25)(H,24,28)(H,29,30)/t7-,8+/m0/s1
InChIKeyGZVOKDQCWMKQSL-JGVFFNPUSA-N
MW519.41 g/mol
LogP3.84
Rot. Bonds5

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

4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 25223621) has the molecular formula C18H17Cl2FN6O3S2 and a molecular weight of 519.41 g/mol. Its IUPAC name is 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID25223621
Molecular FormulaC18H17Cl2FN6O3S2
Molecular Weight519.41 g/mol
Exact Mass518.02
IUPAC Name4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4csc(N)n4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
InChIInChI=1S/C18H17Cl2FN6O3S2/c1-6-10(19)11(20)13(23-6)15(28)24-8-2-3-27(4-7(8)21)18-26-12(14(32-18)16(29)30)9-5-31-17(22)25-9/h5,7-8,23H,2-4H2,1H3,(H2,22,25)(H,24,28)(H,29,30)/t7-,8+/m0/s1
InChIKeyGZVOKDQCWMKQSL-JGVFFNPUSA-N
XLogP3.84
TPSA137.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.41
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 25223621) is 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)N[C@@H]2CCN(c3nc(-c4csc(N)n4)c(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl.
What is the InChIKey of 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GZVOKDQCWMKQSL-JGVFFNPUSA-N. The full InChI is InChI=1S/C18H17Cl2FN6O3S2/c1-6-10(19)11(20)13(23-6)15(28)24-8-2-3-27(4-7(8)21)18-26-12(14(32-18)16(29)30)9-5-31-17(22)25-9/h5,7-8,23H,2-4H2,1H3,(H2,22,25)(H,24,28)(H,29,30)/t7-,8+/m0/s1.
What are the key properties of 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 519.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-thiazol-4-yl)-2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).