(E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide

C21H24F3N7O — CID 168782777

IUPAC(E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide
SMILESC/C=C(/C(=O)NC1CCC(Nc2cccc3nc(C(F)(F)F)cn23)CC1)c1cn[nH]c1N
InChIInChI=1S/C21H24F3N7O/c1-2-14(15-10-26-30-19(15)25)20(32)28-13-8-6-12(7-9-13)27-17-4-3-5-18-29-16(11-31(17)18)21(22,23)24/h2-5,10-13,27H,6-9H2,1H3,(H,28,32)(H3,25,26,30)/b14-2+
InChIKeyXPMAOTLXDLXQAM-JLZUIIAYSA-N
MW447.47 g/mol
LogP3.60
Rot. Bonds5

About (E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide

(E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide (PubChem CID 168782777) has the molecular formula C21H24F3N7O and a molecular weight of 447.47 g/mol. Its IUPAC name is (E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide
PubChem CID168782777
Molecular FormulaC21H24F3N7O
Molecular Weight447.47 g/mol
Exact Mass447.20
IUPAC Name(E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide
SMILESC/C=C(/C(=O)NC1CCC(Nc2cccc3nc(C(F)(F)F)cn23)CC1)c1cn[nH]c1N
InChIInChI=1S/C21H24F3N7O/c1-2-14(15-10-26-30-19(15)25)20(32)28-13-8-6-12(7-9-13)27-17-4-3-5-18-29-16(11-31(17)18)21(22,23)24/h2-5,10-13,27H,6-9H2,1H3,(H,28,32)(H3,25,26,30)/b14-2+
InChIKeyXPMAOTLXDLXQAM-JLZUIIAYSA-N
XLogP3.60
TPSA113.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide?
The IUPAC name of (E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide (CID 168782777) is (E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide.
What is the SMILES notation for (E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide?
The canonical SMILES for (E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide is C/C=C(/C(=O)NC1CCC(Nc2cccc3nc(C(F)(F)F)cn23)CC1)c1cn[nH]c1N.
What is the InChIKey of (E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide?
The InChIKey is XPMAOTLXDLXQAM-JLZUIIAYSA-N. The full InChI is InChI=1S/C21H24F3N7O/c1-2-14(15-10-26-30-19(15)25)20(32)28-13-8-6-12(7-9-13)27-17-4-3-5-18-29-16(11-31(17)18)21(22,23)24/h2-5,10-13,27H,6-9H2,1H3,(H,28,32)(H3,25,26,30)/b14-2+.
What are the key properties of (E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide?
(E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide has a molecular weight of 447.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-amino-1H-pyrazol-4-yl)-N-[4-[[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]amino]cyclohexyl]but-2-enamide is sourced from PubChem (CID 168782777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).