N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

C23H22F3N3S — CID 171343898

IUPACN-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCC(C)n1ncc2cc(CNCc3ccc(C(F)(F)F)cc3)c(-c3ccsc3)cc21
InChIInChI=1S/C23H22F3N3S/c1-15(2)29-22-10-21(17-7-8-30-14-17)18(9-19(22)13-28-29)12-27-11-16-3-5-20(6-4-16)23(24,25)26/h3-10,13-15,27H,11-12H2,1-2H3
InChIKeyAVQIRVHYLSBTCP-UHFFFAOYSA-N
MW429.51 g/mol
LogP6.65
Rot. Bonds6

About N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine

N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (PubChem CID 171343898) has the molecular formula C23H22F3N3S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
PubChem CID171343898
Molecular FormulaC23H22F3N3S
Molecular Weight429.51 g/mol
Exact Mass429.15
IUPAC NameN-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
SMILESCC(C)n1ncc2cc(CNCc3ccc(C(F)(F)F)cc3)c(-c3ccsc3)cc21
InChIInChI=1S/C23H22F3N3S/c1-15(2)29-22-10-21(17-7-8-30-14-17)18(9-19(22)13-28-29)12-27-11-16-3-5-20(6-4-16)23(24,25)26/h3-10,13-15,27H,11-12H2,1-2H3
InChIKeyAVQIRVHYLSBTCP-UHFFFAOYSA-N
XLogP6.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-(4-fluorophenyl)indazol-5-yl]-3-(trifluoromethyl)phenyl]thiophene-3-sulfonamide
CID 46832515
5-(1,5-dimethylindazol-6-yl)-N-(2-fluorophenyl)thiophene-2-carboxamide
CID 56848040
N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide
CID 56848088
5-(2,5-dimethylindazol-6-yl)-N-(2-fluorophenyl)thiophene-2-carboxamide
CID 68062150
N-(1-benzothiophen-4-ylmethyl)-6-(trifluoromethyl)-1H-indazol-4-amine
CID 130335344
(1R)-N-(1H-indazol-6-ylmethyl)-N-methyl-1-(3-thiophen-2-ylphenyl)ethanamine
CID 177380687
1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(2-thienylmethyl)methanamine
CID 25373506
5-[4-fluoro-3-[(4-methylthiophen-2-yl)-piperazin-1-ylmethyl]phenyl]-1H-indazole
CID 69059888
1-[3-Methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazol-4-yl]ethenamine
CID 69920976
N-[(5-methylthiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
CID 87239115
N-[(4-bromothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
CID 87239189
N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]aniline
CID 87239216

Frequently Asked Questions

What is the IUPAC name of N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine (CID 171343898) is N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is CC(C)n1ncc2cc(CNCc3ccc(C(F)(F)F)cc3)c(-c3ccsc3)cc21.
What is the InChIKey of N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
The InChIKey is AVQIRVHYLSBTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3S/c1-15(2)29-22-10-21(17-7-8-30-14-17)18(9-19(22)13-28-29)12-27-11-16-3-5-20(6-4-16)23(24,25)26/h3-10,13-15,27H,11-12H2,1-2H3.
What are the key properties of N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine?
N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine has a molecular weight of 429.51 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propan-2-yl-6-thiophen-3-ylindazol-5-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 171343898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).