2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide

C21H20BrF3N4O3S — CID 56962854

IUPAC2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide
SMILESCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H20BrF3N4O3S/c1-3-28(33(31,32)21(23,24)25)18-11-17-16(10-15(18)12-4-5-12)19(20(30)26-2)29(27-17)14-8-6-13(22)7-9-14/h6-12H,3-5H2,1-2H3,(H,26,30)
InChIKeyNRIKXRGXECDBFY-UHFFFAOYSA-N
MW545.38 g/mol
LogP4.70
Rot. Bonds6

About 2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide

2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide (PubChem CID 56962854) has the molecular formula C21H20BrF3N4O3S and a molecular weight of 545.38 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide
PubChem CID56962854
Molecular FormulaC21H20BrF3N4O3S
Molecular Weight545.38 g/mol
Exact Mass544.04
IUPAC Name2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide
SMILESCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H20BrF3N4O3S/c1-3-28(33(31,32)21(23,24)25)18-11-17-16(10-15(18)12-4-5-12)19(20(30)26-2)29(27-17)14-8-6-13(22)7-9-14/h6-12H,3-5H2,1-2H3,(H,26,30)
InChIKeyNRIKXRGXECDBFY-UHFFFAOYSA-N
XLogP4.70
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.38
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide (CID 56962854) is 2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide is CCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide?
The InChIKey is NRIKXRGXECDBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrF3N4O3S/c1-3-28(33(31,32)21(23,24)25)18-11-17-16(10-15(18)12-4-5-12)19(20(30)26-2)29(27-17)14-8-6-13(22)7-9-14/h6-12H,3-5H2,1-2H3,(H,26,30).
What are the key properties of 2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide?
2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide has a molecular weight of 545.38 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-cyclopropyl-6-[ethyl(trifluoromethylsulfonyl)amino]-N-methylindazole-3-carboxamide is sourced from PubChem (CID 56962854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).