2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine

C19H14F3N3O2S — CID 123781886

IUPAC2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
SMILESNc1nccs1.O=C(O)c1cccc2c1N=C(c1ccc(F)cc1C(F)F)C2
InChIInChI=1S/C16H10F3NO2.C3H4N2S/c17-9-4-5-10(12(7-9)15(18)19)13-6-8-2-1-3-11(16(21)22)14(8)20-13;4-3-5-1-2-6-3/h1-5,7,15H,6H2,(H,21,22);1-2H,(H2,4,5)
InChIKeyMBRQWKHLVANTBI-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.86
Rot. Bonds3

About 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine

2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine (PubChem CID 123781886) has the molecular formula C19H14F3N3O2S and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
PubChem CID123781886
Molecular FormulaC19H14F3N3O2S
Molecular Weight405.40 g/mol
Exact Mass405.08
IUPAC Name2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
SMILESNc1nccs1.O=C(O)c1cccc2c1N=C(c1ccc(F)cc1C(F)F)C2
InChIInChI=1S/C16H10F3NO2.C3H4N2S/c17-9-4-5-10(12(7-9)15(18)19)13-6-8-2-1-3-11(16(21)22)14(8)20-13;4-3-5-1-2-6-3/h1-5,7,15H,6H2,(H,21,22);1-2H,(H2,4,5)
InChIKeyMBRQWKHLVANTBI-UHFFFAOYSA-N
XLogP4.86
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-Hydroxy-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-4-yl]methylideneamino]benzoic acid
CID 2390139
2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide
CID 58278747
N-(1,3-thiazol-2-yl)-2-[2-(trifluoromethyl)phenyl]-3H-indole-7-carboxamide
CID 58278759
2-[4-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide
CID 58279108
2-[5-fluoro-2-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide
CID 58279339
8-[hydroxy-(1,3-thiazol-2-ylamino)methyl]-2-[2-(trifluoromethyl)phenyl]-1H-quinolin-4-one
CID 91481173
4-Fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)benzoic acid
CID 61187133
5-Fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)benzoic acid
CID 61187689
2-[(5-Methyl-1,3-thiazol-2-yl)amino]-5-(trifluoromethyl)benzoic acid
CID 80041935
3-Fluoro-2-(1,3-thiazol-2-ylcarbamoylamino)benzoic acid
CID 81519261
5-Fluoro-2-(1,3-thiazol-2-ylamino)benzoic acid
CID 82535823
3-Fluoro-2-(1,3-thiazol-2-ylamino)benzoic acid
CID 82535838

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The IUPAC name of 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine (CID 123781886) is 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The canonical SMILES for 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine is Nc1nccs1.O=C(O)c1cccc2c1N=C(c1ccc(F)cc1C(F)F)C2.
What is the InChIKey of 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
The InChIKey is MBRQWKHLVANTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO2.C3H4N2S/c17-9-4-5-10(12(7-9)15(18)19)13-6-8-2-1-3-11(16(21)22)14(8)20-13;4-3-5-1-2-6-3/h1-5,7,15H,6H2,(H,21,22);1-2H,(H2,4,5).
What are the key properties of 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine?
2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine has a molecular weight of 405.40 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine is sourced from PubChem (CID 123781886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).