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

C21H21BrF2N4O3S — CID 56962855

IUPAC2-(4-bromophenyl)-5-cyclopropyl-6-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide
SMILESCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(=O)(=O)C(F)F
InChIInChI=1S/C21H21BrF2N4O3S/c1-3-27(32(30,31)21(23)24)18-11-17-16(10-15(18)12-4-5-12)19(20(29)25-2)28(26-17)14-8-6-13(22)7-9-14/h6-12,21H,3-5H2,1-2H3,(H,25,29)
InChIKeyIGJLDSXAHMDNSY-UHFFFAOYSA-N
MW527.39 g/mol
LogP4.40
Rot. Bonds7

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

2-(4-bromophenyl)-5-cyclopropyl-6-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide (PubChem CID 56962855) has the molecular formula C21H21BrF2N4O3S and a molecular weight of 527.39 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-cyclopropyl-6-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-cyclopropyl-6-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide
PubChem CID56962855
Molecular FormulaC21H21BrF2N4O3S
Molecular Weight527.39 g/mol
Exact Mass526.05
IUPAC Name2-(4-bromophenyl)-5-cyclopropyl-6-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide
SMILESCCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(=O)(=O)C(F)F
InChIInChI=1S/C21H21BrF2N4O3S/c1-3-27(32(30,31)21(23)24)18-11-17-16(10-15(18)12-4-5-12)19(20(29)25-2)28(26-17)14-8-6-13(22)7-9-14/h6-12,21H,3-5H2,1-2H3,(H,25,29)
InChIKeyIGJLDSXAHMDNSY-UHFFFAOYSA-N
XLogP4.40
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.39
LogP ≤ 54.40
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-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide?
The IUPAC name of 2-(4-bromophenyl)-5-cyclopropyl-6-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide (CID 56962855) is 2-(4-bromophenyl)-5-cyclopropyl-6-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide.
What is the SMILES notation for 2-(4-bromophenyl)-5-cyclopropyl-6-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide?
The canonical SMILES for 2-(4-bromophenyl)-5-cyclopropyl-6-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide is CCN(c1cc2nn(-c3ccc(Br)cc3)c(C(=O)NC)c2cc1C1CC1)S(=O)(=O)C(F)F.
What is the InChIKey of 2-(4-bromophenyl)-5-cyclopropyl-6-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide?
The InChIKey is IGJLDSXAHMDNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N4O3S/c1-3-27(32(30,31)21(23)24)18-11-17-16(10-15(18)12-4-5-12)19(20(29)25-2)28(26-17)14-8-6-13(22)7-9-14/h6-12,21H,3-5H2,1-2H3,(H,25,29).
What are the key properties of 2-(4-bromophenyl)-5-cyclopropyl-6-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide?
2-(4-bromophenyl)-5-cyclopropyl-6-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide has a molecular weight of 527.39 g/mol, XLogP of 4.40, 7 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-[difluoromethylsulfonyl(ethyl)amino]-N-methylindazole-3-carboxamide is sourced from PubChem (CID 56962855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).