2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C23H26F3N7 — CID 157048324

IUPAC2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESC=C(NCC1=NC(c2cc3c(N)cccc3n2CC(F)(F)F)=NC1)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C23H26F3N7/c1-14(15-9-30-33(12-15)22(2,3)4)28-10-16-11-29-21(31-16)20-8-17-18(27)6-5-7-19(17)32(20)13-23(24,25)26/h5-9,12,28H,1,10-11,13,27H2,2-4H3
InChIKeyYGGWTHZZONBTNR-UHFFFAOYSA-N
MW457.50 g/mol
LogP4.20
Rot. Bonds6

About 2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 157048324) has the molecular formula C23H26F3N7 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID157048324
Molecular FormulaC23H26F3N7
Molecular Weight457.50 g/mol
Exact Mass457.22
IUPAC Name2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESC=C(NCC1=NC(c2cc3c(N)cccc3n2CC(F)(F)F)=NC1)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C23H26F3N7/c1-14(15-9-30-33(12-15)22(2,3)4)28-10-16-11-29-21(31-16)20-8-17-18(27)6-5-7-19(17)32(20)13-23(24,25)26/h5-9,12,28H,1,10-11,13,27H2,2-4H3
InChIKeyYGGWTHZZONBTNR-UHFFFAOYSA-N
XLogP4.20
TPSA85.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[5-[[1-(1-methylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048267
(1Z)-3-N-[[2-[4-amino-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]methyl]-2-[(3-fluorocyclopentyl)iminomethyl]buta-1,3-diene-1,3-diamine
CID 157047857
2-[5-[[1-(1-tert-butylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(1-ethyl-4-fluoropiperidin-3-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 166849035
2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-2-pyridinyl]-N-(5-fluoro-1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157047448
1-[2-[4-bromo-1-(2,2,2-trifluoroethyl)indol-2-yl]-4H-imidazol-5-yl]-N-methylmethanamine
CID 157047279
2-[5-[[1-(1-cyclobutylpyrrol-3-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine;methane
CID 157048284
1-tert-butyl-N-[[3-[4-[[(1R,2S)-2-fluorocyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
CID 157047321
1-tert-butyl-N-[[3-[4-[[(3S)-3-fluorooxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
CID 157047988
N-[3-[5-amino-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1-tert-butylpyrazole-4-carboxamide
CID 178011011
1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 86833630
2-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 167318507
N-[[3-[4-[[(3R,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-(1-methoxy-2-methylpropan-2-yl)pyrazole-4-carboxamide
CID 157047331

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 157048324) is 2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is C=C(NCC1=NC(c2cc3c(N)cccc3n2CC(F)(F)F)=NC1)c1cnn(C(C)(C)C)c1.
What is the InChIKey of 2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is YGGWTHZZONBTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7/c1-14(15-9-30-33(12-15)22(2,3)4)28-10-16-11-29-21(31-16)20-8-17-18(27)6-5-7-19(17)32(20)13-23(24,25)26/h5-9,12,28H,1,10-11,13,27H2,2-4H3.
What are the key properties of 2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 457.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-(1-tert-butylpyrazol-4-yl)ethenylamino]methyl]-4H-imidazol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 157048324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).