2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

C21H19F2N5O4S — CID 167776053

IUPAC2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@@H]3C(c4cn(Cc5nc(C(=O)O)cs5)nn4)[C@@H]3C2)ccc1C(F)F
InChIInChI=1S/C21H19F2N5O4S/c1-32-16-4-10(2-3-11(16)19(22)23)20(29)27-5-12-13(6-27)18(12)14-7-28(26-25-14)8-17-24-15(9-33-17)21(30)31/h2-4,7,9,12-13,18-19H,5-6,8H2,1H3,(H,30,31)/t12-,13+,18?
InChIKeyLHSVLSDNUIMFCL-NCNPBXTDSA-N
MW475.48 g/mol
LogP2.91
Rot. Bonds7

About 2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167776053) has the molecular formula C21H19F2N5O4S and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID167776053
Molecular FormulaC21H19F2N5O4S
Molecular Weight475.48 g/mol
Exact Mass475.11
IUPAC Name2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(C(=O)N2C[C@@H]3C(c4cn(Cc5nc(C(=O)O)cs5)nn4)[C@@H]3C2)ccc1C(F)F
InChIInChI=1S/C21H19F2N5O4S/c1-32-16-4-10(2-3-11(16)19(22)23)20(29)27-5-12-13(6-27)18(12)14-7-28(26-25-14)8-17-24-15(9-33-17)21(30)31/h2-4,7,9,12-13,18-19H,5-6,8H2,1H3,(H,30,31)/t12-,13+,18?
InChIKeyLHSVLSDNUIMFCL-NCNPBXTDSA-N
XLogP2.91
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 167776053) is 2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is COc1cc(C(=O)N2C[C@@H]3C(c4cn(Cc5nc(C(=O)O)cs5)nn4)[C@@H]3C2)ccc1C(F)F.
What is the InChIKey of 2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LHSVLSDNUIMFCL-NCNPBXTDSA-N. The full InChI is InChI=1S/C21H19F2N5O4S/c1-32-16-4-10(2-3-11(16)19(22)23)20(29)27-5-12-13(6-27)18(12)14-7-28(26-25-14)8-17-24-15(9-33-17)21(30)31/h2-4,7,9,12-13,18-19H,5-6,8H2,1H3,(H,30,31)/t12-,13+,18?.
What are the key properties of 2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 475.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S,5R)-3-[4-(difluoromethyl)-3-methoxybenzoyl]-3-azabicyclo[3.1.0]hexan-6-yl]triazol-1-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167776053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).