N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid

C27H30F3N3O3 — CID 69150845

IUPACN-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCN(Cc1ccco1)c1c2cccc(-c3c(C)cc(C)cc3C)c2nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N3O.C2HF3O2/c1-6-12-28(16-20-9-8-13-29-20)25-22-11-7-10-21(24(22)26-27(25)5)23-18(3)14-17(2)15-19(23)4;3-2(4,5)1(6)7/h7-11,13-15H,6,12,16H2,1-5H3;(H,6,7)
InChIKeyPWROJKLISHAXFI-UHFFFAOYSA-N
MW501.55 g/mol
LogP6.81
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid

N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 69150845) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid
PubChem CID69150845
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC NameN-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid
SMILESCCCN(Cc1ccco1)c1c2cccc(-c3c(C)cc(C)cc3C)c2nn1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N3O.C2HF3O2/c1-6-12-28(16-20-9-8-13-29-20)25-22-11-7-10-21(24(22)26-27(25)5)23-18(3)14-17(2)15-19(23)4;3-2(4,5)1(6)7/h7-11,13-15H,6,12,16H2,1-5H3;(H,6,7)
InChIKeyPWROJKLISHAXFI-UHFFFAOYSA-N
XLogP6.81
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-((4-(trifluoromethyl)phenyl)methyl)-1H-indazol-3-yl)furan-2-carboxamide
CID 73331364
2-methyl-4-[(5-methylfuran-2-yl)methyl]-3-(2-phenylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine
CID 134808234
3-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-2-carboxamide
CID 118335535
N-(furan-2-ylmethyl)-N-(2-methoxyethyl)-2-methyl-7-(2,4,6-trimethylphenyl)-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 69293235
7-(2-chloro-4,6-dimethylphenyl)-N-(furan-2-ylmethyl)-2-methyl-N-propyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-3-amine;2,2,2-trifluoroacetic acid
CID 69473704
N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-3-yl]furan-2-carboxamide
CID 118335612
N-[1-[[4-(fluoromethyl)phenyl]methyl]indazol-3-yl]-3-methylfuran-2-carboxamide
CID 118466751
2-(4-ethylphenyl)-4-(furan-2-ylmethyl)-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140633844
N-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]indazol-3-yl]furan-2-carboxamide
CID 162130787
N-(furan-2-ylmethyl)-3-[2-methyl-7-(2,4,6-trimethylphenyl)indazol-3-yl]propan-1-amine;2,2,2-trifluoroacetic acid
CID 24752345
6-(Furan-2-yl)-3-(hydroxymethyl)-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-4,7-dihydropyrazolo[5,4-d]pyrimidin-4-ol
CID 162597693
Methyl 4-[2-(2-furylmethyl)-2H-indazol-3-yl]benzoate
CID 11709730

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid (CID 69150845) is N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid is CCCN(Cc1ccco1)c1c2cccc(-c3c(C)cc(C)cc3C)c2nn1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PWROJKLISHAXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.C2HF3O2/c1-6-12-28(16-20-9-8-13-29-20)25-22-11-7-10-21(24(22)26-27(25)5)23-18(3)14-17(2)15-19(23)4;3-2(4,5)1(6)7/h7-11,13-15H,6,12,16H2,1-5H3;(H,6,7).
What are the key properties of N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid?
N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 501.55 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-methyl-N-propyl-7-(2,4,6-trimethylphenyl)indazol-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69150845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).