4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid

C21H16Cl3FN4O3S — CID 44625239

IUPAC4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(-c5ccc(F)c(Cl)c5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C21H16Cl3FN4O3S/c1-7-13(23)14(24)17(26-7)19(30)27-16-9-5-29(6-10(9)16)21-28-15(18(33-21)20(31)32)8-2-3-12(25)11(22)4-8/h2-4,9-10,16,26H,5-6H2,1H3,(H,27,30)(H,31,32)/t9-,10+,16?
InChIKeyWTSHFOMYEGVBME-BDTYORIJSA-N
MW529.81 g/mol
LogP5.11
Rot. Bonds5

About 4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid

4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 44625239) has the molecular formula C21H16Cl3FN4O3S and a molecular weight of 529.81 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID44625239
Molecular FormulaC21H16Cl3FN4O3S
Molecular Weight529.81 g/mol
Exact Mass528.00
IUPAC Name4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(-c5ccc(F)c(Cl)c5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C21H16Cl3FN4O3S/c1-7-13(23)14(24)17(26-7)19(30)27-16-9-5-29(6-10(9)16)21-28-15(18(33-21)20(31)32)8-2-3-12(25)11(22)4-8/h2-4,9-10,16,26H,5-6H2,1H3,(H,27,30)(H,31,32)/t9-,10+,16?
InChIKeyWTSHFOMYEGVBME-BDTYORIJSA-N
XLogP5.11
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.81
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-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-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid (CID 44625239) is 4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(-c5ccc(F)c(Cl)c5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is WTSHFOMYEGVBME-BDTYORIJSA-N. The full InChI is InChI=1S/C21H16Cl3FN4O3S/c1-7-13(23)14(24)17(26-7)19(30)27-16-9-5-29(6-10(9)16)21-28-15(18(33-21)20(31)32)8-2-3-12(25)11(22)4-8/h2-4,9-10,16,26H,5-6H2,1H3,(H,27,30)(H,31,32)/t9-,10+,16?.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid?
4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 529.81 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 44625239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).