4-[(2-chloro-4-fluorophenyl)methyl]-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

C22H18Cl3FN4O3S — CID 44626276

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-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(Cc5ccc(F)cc5Cl)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C22H18Cl3FN4O3S/c1-8-15(24)16(25)18(27-8)20(31)29-17-11-6-30(7-12(11)17)22-28-14(19(34-22)21(32)33)4-9-2-3-10(26)5-13(9)23/h2-3,5,11-12,17,27H,4,6-7H2,1H3,(H,29,31)(H,32,33)/t11-,12+,17?
InChIKeyKPIIYSHBWLCBGC-GTKHYJCHSA-N
MW543.84 g/mol
LogP5.03
Rot. Bonds6

About 4-[(2-chloro-4-fluorophenyl)methyl]-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-[(2-chloro-4-fluorophenyl)methyl]-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 44626276) has the molecular formula C22H18Cl3FN4O3S and a molecular weight of 543.84 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-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-[(2-chloro-4-fluorophenyl)methyl]-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 CID44626276
Molecular FormulaC22H18Cl3FN4O3S
Molecular Weight543.84 g/mol
Exact Mass542.01
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-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(Cc5ccc(F)cc5Cl)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C22H18Cl3FN4O3S/c1-8-15(24)16(25)18(27-8)20(31)29-17-11-6-30(7-12(11)17)22-28-14(19(34-22)21(32)33)4-9-2-3-10(26)5-13(9)23/h2-3,5,11-12,17,27H,4,6-7H2,1H3,(H,29,31)(H,32,33)/t11-,12+,17?
InChIKeyKPIIYSHBWLCBGC-GTKHYJCHSA-N
XLogP5.03
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.84
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(2-chloro-4-fluorophenyl)methyl]-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-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-[(2-chloro-4-fluorophenyl)methyl]-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 44626276) is 4-[(2-chloro-4-fluorophenyl)methyl]-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-[(2-chloro-4-fluorophenyl)methyl]-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-[(2-chloro-4-fluorophenyl)methyl]-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(Cc5ccc(F)cc5Cl)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-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 KPIIYSHBWLCBGC-GTKHYJCHSA-N. The full InChI is InChI=1S/C22H18Cl3FN4O3S/c1-8-15(24)16(25)18(27-8)20(31)29-17-11-6-30(7-12(11)17)22-28-14(19(34-22)21(32)33)4-9-2-3-10(26)5-13(9)23/h2-3,5,11-12,17,27H,4,6-7H2,1H3,(H,29,31)(H,32,33)/t11-,12+,17?.
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-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-[(2-chloro-4-fluorophenyl)methyl]-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 543.84 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-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 44626276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).