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

C38H26F6N6O3S2 — CID 161481808

IUPAC2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
SMILESNc1nccs1.O=C(Nc1nccs1)c1cccc2c1N=C(c1ccc(F)cc1C(F)F)C2.O=C(O)c1cccc2c1N=C(c1ccc(F)cc1C(F)F)C2
InChIInChI=1S/C19H12F3N3OS.C16H10F3NO2.C3H4N2S/c20-11-4-5-12(14(9-11)17(21)22)15-8-10-2-1-3-13(16(10)24-15)18(26)25-19-23-6-7-27-19;17-9-4-5-10(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/h1-7,9,17H,8H2,(H,23,25,26);1-5,7,15H,6H2,(H,21,22);1-2H,(H2,4,5)
InChIKeyWELPVYSPNKEWMA-UHFFFAOYSA-N
MW792.79 g/mol
LogP10.01
Rot. Bonds7

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

2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine (PubChem CID 161481808) has the molecular formula C38H26F6N6O3S2 and a molecular weight of 792.79 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
PubChem CID161481808
Molecular FormulaC38H26F6N6O3S2
Molecular Weight792.79 g/mol
Exact Mass792.14
IUPAC Name2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
SMILESNc1nccs1.O=C(Nc1nccs1)c1cccc2c1N=C(c1ccc(F)cc1C(F)F)C2.O=C(O)c1cccc2c1N=C(c1ccc(F)cc1C(F)F)C2
InChIInChI=1S/C19H12F3N3OS.C16H10F3NO2.C3H4N2S/c20-11-4-5-12(14(9-11)17(21)22)15-8-10-2-1-3-13(16(10)24-15)18(26)25-19-23-6-7-27-19;17-9-4-5-10(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/h1-7,9,17H,8H2,(H,23,25,26);1-5,7,15H,6H2,(H,21,22);1-2H,(H2,4,5)
InChIKeyWELPVYSPNKEWMA-UHFFFAOYSA-N
XLogP10.01
TPSA142.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.79
LogP ≤ 510.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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2-[1-[3-(4-Fluorophenyl)-7-methyl-1-oxo-2-(1,3-thiazol-2-yl)isoquinolin-5-yl]ethylamino]benzoic acid
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2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;1,3-thiazol-2-amine
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2-(6-chloro-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(6-chloro-3-pyridinyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
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2-(2-methylphenyl)-5-morpholin-4-yl-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-5-morpholin-4-yl-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
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2-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-3H-indole-7-carboxylic acid;2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
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2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-morpholin-4-ylphenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
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3-[4-(2,2-dimethylpropylcarbamoyl)-2-(1,3-thiazol-2-ylcarbamoyl)phenyl]-5-fluoro-4-methylbenzoic acid;1-N-(2,2-dimethylpropyl)-4-[3-fluoro-2-methyl-5-(phenylcarbamoyl)phenyl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
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2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
CID 161369882

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine?
The IUPAC name of 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine (CID 161481808) is 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine?
The canonical SMILES for 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine is Nc1nccs1.O=C(Nc1nccs1)c1cccc2c1N=C(c1ccc(F)cc1C(F)F)C2.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;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine?
The InChIKey is WELPVYSPNKEWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3OS.C16H10F3NO2.C3H4N2S/c20-11-4-5-12(14(9-11)17(21)22)15-8-10-2-1-3-13(16(10)24-15)18(26)25-19-23-6-7-27-19;17-9-4-5-10(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/h1-7,9,17H,8H2,(H,23,25,26);1-5,7,15H,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;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine?
2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine has a molecular weight of 792.79 g/mol, XLogP of 10.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine is sourced from PubChem (CID 161481808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).