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

C21H17Cl2FN4O3S — CID 44626143

IUPAC2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(-c5cccc(F)c5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C21H17Cl2FN4O3S/c1-8-13(22)14(23)17(25-8)19(29)26-16-11-6-28(7-12(11)16)21-27-15(18(32-21)20(30)31)9-3-2-4-10(24)5-9/h2-5,11-12,16,25H,6-7H2,1H3,(H,26,29)(H,30,31)/t11-,12+,16?
InChIKeyGVWOVKLUMNKHTK-HBBFGDNQSA-N
MW495.36 g/mol
LogP4.46
Rot. Bonds5

About 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(3-fluorophenyl)-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-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 44626143) has the molecular formula C21H17Cl2FN4O3S and a molecular weight of 495.36 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-(3-fluorophenyl)-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-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID44626143
Molecular FormulaC21H17Cl2FN4O3S
Molecular Weight495.36 g/mol
Exact Mass494.04
IUPAC Name2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(-c5cccc(F)c5)c(C(=O)O)s4)C[C@@H]23)c(Cl)c1Cl
InChIInChI=1S/C21H17Cl2FN4O3S/c1-8-13(22)14(23)17(25-8)19(29)26-16-11-6-28(7-12(11)16)21-27-15(18(32-21)20(30)31)9-3-2-4-10(24)5-9/h2-5,11-12,16,25H,6-7H2,1H3,(H,26,29)(H,30,31)/t11-,12+,16?
InChIKeyGVWOVKLUMNKHTK-HBBFGDNQSA-N
XLogP4.46
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(3-fluorophenyl)-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-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid (CID 44626143) is 2-[(1R,5S)-6-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(3-fluorophenyl)-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-(3-fluorophenyl)-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-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid is Cc1[nH]c(C(=O)NC2[C@H]3CN(c4nc(-c5cccc(F)c5)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-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is GVWOVKLUMNKHTK-HBBFGDNQSA-N. The full InChI is InChI=1S/C21H17Cl2FN4O3S/c1-8-13(22)14(23)17(25-8)19(29)26-16-11-6-28(7-12(11)16)21-27-15(18(32-21)20(30)31)9-3-2-4-10(24)5-9/h2-5,11-12,16,25H,6-7H2,1H3,(H,26,29)(H,30,31)/t11-,12+,16?.
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-(3-fluorophenyl)-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-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 495.36 g/mol, XLogP of 4.46, 5 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-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 44626143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).