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

C22H19Cl2FN4O3S — CID 44626007

IUPAC2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5ccc(F)cc5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C22H19Cl2FN4O3S/c1-9-15(23)16(24)18(26-9)20(30)28-17-12-7-29(8-13(12)17)22-27-14(19(33-22)21(31)32)6-10-2-4-11(25)5-3-10/h2-5,12-13,17,26H,6-8H2,1H3,(H,28,30)(H,31,32)/t12-,13+,17?
InChIKeyIHOCQSRTNBJJMV-MPYYAJLASA-N
MW509.39 g/mol
LogP4.38
Rot. Bonds6

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

2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 44626007) has the molecular formula C22H19Cl2FN4O3S and a molecular weight of 509.39 g/mol. Its IUPAC name is 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID44626007
Molecular FormulaC22H19Cl2FN4O3S
Molecular Weight509.39 g/mol
Exact Mass508.05
IUPAC Name2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5ccc(F)cc5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C22H19Cl2FN4O3S/c1-9-15(23)16(24)18(26-9)20(30)28-17-12-7-29(8-13(12)17)22-27-14(19(33-22)21(31)32)6-10-2-4-11(25)5-3-10/h2-5,12-13,17,26H,6-8H2,1H3,(H,28,30)(H,31,32)/t12-,13+,17?
InChIKeyIHOCQSRTNBJJMV-MPYYAJLASA-N
XLogP4.38
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid (CID 44626007) is 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(Cc5ccc(F)cc5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl.
What is the InChIKey of 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is IHOCQSRTNBJJMV-MPYYAJLASA-N. The full InChI is InChI=1S/C22H19Cl2FN4O3S/c1-9-15(23)16(24)18(26-9)20(30)28-17-12-7-29(8-13(12)17)22-27-14(19(33-22)21(31)32)6-10-2-4-11(25)5-3-10/h2-5,12-13,17,26H,6-8H2,1H3,(H,28,30)(H,31,32)/t12-,13+,17?.
What are the key properties of 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid?
2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 509.39 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(4-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 44626007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).