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

C19H19Cl2FN6O3S2 — CID 25223622

IUPAC2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESCNc1nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](F)C3)sc2C(=O)O)cs1
InChIInChI=1S/C19H19Cl2FN6O3S2/c1-7-11(20)12(21)14(24-7)16(29)25-9-3-4-28(5-8(9)22)19-27-13(15(33-19)17(30)31)10-6-32-18(23-2)26-10/h6,8-9,24H,3-5H2,1-2H3,(H,23,26)(H,25,29)(H,30,31)/t8-,9+/m0/s1
InChIKeyWTHGXDXQTAJXGO-DTWKUNHWSA-N
MW533.44 g/mol
LogP4.30
Rot. Bonds6

About 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(methylamino)-1,3-thiazol-4-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-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 25223622) has the molecular formula C19H19Cl2FN6O3S2 and a molecular weight of 533.44 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-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID25223622
Molecular FormulaC19H19Cl2FN6O3S2
Molecular Weight533.44 g/mol
Exact Mass532.03
IUPAC Name2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESCNc1nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](F)C3)sc2C(=O)O)cs1
InChIInChI=1S/C19H19Cl2FN6O3S2/c1-7-11(20)12(21)14(24-7)16(29)25-9-3-4-28(5-8(9)22)19-27-13(15(33-19)17(30)31)10-6-32-18(23-2)26-10/h6,8-9,24H,3-5H2,1-2H3,(H,23,26)(H,25,29)(H,30,31)/t8-,9+/m0/s1
InChIKeyWTHGXDXQTAJXGO-DTWKUNHWSA-N
XLogP4.30
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.44
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(methylamino)-1,3-thiazol-4-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 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(methylamino)-1,3-thiazol-4-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-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid (CID 25223622) is 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(methylamino)-1,3-thiazol-4-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-[2-(methylamino)-1,3-thiazol-4-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-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid is CNc1nc(-c2nc(N3CC[C@@H](NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](F)C3)sc2C(=O)O)cs1.
What is the InChIKey of 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-fluoropiperidin-1-yl]-4-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is WTHGXDXQTAJXGO-DTWKUNHWSA-N. The full InChI is InChI=1S/C19H19Cl2FN6O3S2/c1-7-11(20)12(21)14(24-7)16(29)25-9-3-4-28(5-8(9)22)19-27-13(15(33-19)17(30)31)10-6-32-18(23-2)26-10/h6,8-9,24H,3-5H2,1-2H3,(H,23,26)(H,25,29)(H,30,31)/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-[2-(methylamino)-1,3-thiazol-4-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-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 533.44 g/mol, XLogP of 4.30, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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-[2-(methylamino)-1,3-thiazol-4-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 25223622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).