4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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

C22H19BrCl2N4O3S — CID 44625238

IUPAC4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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
SMILESCc1cc(Br)ccc1-c1nc(N2C[C@@H]3C(NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H]3C2)sc1C(=O)O
InChIInChI=1S/C22H19BrCl2N4O3S/c1-8-5-10(23)3-4-11(8)17-19(21(31)32)33-22(28-17)29-6-12-13(7-29)16(12)27-20(30)18-15(25)14(24)9(2)26-18/h3-5,12-13,16,26H,6-7H2,1-2H3,(H,27,30)(H,31,32)/t12-,13+,16?
InChIKeyLTJNCDBMDFHPPZ-OCZCAGDBSA-N
MW570.30 g/mol
LogP5.39
Rot. Bonds5

About 4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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 44625238) has the molecular formula C22H19BrCl2N4O3S and a molecular weight of 570.30 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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 CID44625238
Molecular FormulaC22H19BrCl2N4O3S
Molecular Weight570.30 g/mol
Exact Mass567.97
IUPAC Name4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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
SMILESCc1cc(Br)ccc1-c1nc(N2C[C@@H]3C(NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H]3C2)sc1C(=O)O
InChIInChI=1S/C22H19BrCl2N4O3S/c1-8-5-10(23)3-4-11(8)17-19(21(31)32)33-22(28-17)29-6-12-13(7-29)16(12)27-20(30)18-15(25)14(24)9(2)26-18/h3-5,12-13,16,26H,6-7H2,1-2H3,(H,27,30)(H,31,32)/t12-,13+,16?
InChIKeyLTJNCDBMDFHPPZ-OCZCAGDBSA-N
XLogP5.39
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.30
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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 44625238) is 4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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 Cc1cc(Br)ccc1-c1nc(N2C[C@@H]3C(NC(=O)c4[nH]c(C)c(Cl)c4Cl)[C@@H]3C2)sc1C(=O)O.
What is the InChIKey of 4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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 LTJNCDBMDFHPPZ-OCZCAGDBSA-N. The full InChI is InChI=1S/C22H19BrCl2N4O3S/c1-8-5-10(23)3-4-11(8)17-19(21(31)32)33-22(28-17)29-6-12-13(7-29)16(12)27-20(30)18-15(25)14(24)9(2)26-18/h3-5,12-13,16,26H,6-7H2,1-2H3,(H,27,30)(H,31,32)/t12-,13+,16?.
What are the key properties of 4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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 570.30 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenyl)-2-[(1S,5R)-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 44625238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).