(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide

C22H20F3N5O — CID 126568394

IUPAC(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CCN3CC(F)(F)F)cn1
InChIInChI=1S/C22H20F3N5O/c1-29-13-17(12-27-29)19-6-8-26-11-16(19)2-5-21(31)28-18-3-4-20-15(10-18)7-9-30(20)14-22(23,24)25/h2-6,8,10-13H,7,9,14H2,1H3,(H,28,31)/b5-2+
InChIKeyZGIVYOBCNZCEIY-GORDUTHDSA-N
MW427.43 g/mol
LogP4.06
Rot. Bonds5

About (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide

(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide (PubChem CID 126568394) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide
PubChem CID126568394
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CCN3CC(F)(F)F)cn1
InChIInChI=1S/C22H20F3N5O/c1-29-13-17(12-27-29)19-6-8-26-11-16(19)2-5-21(31)28-18-3-4-20-15(10-18)7-9-30(20)14-22(23,24)25/h2-6,8,10-13H,7,9,14H2,1H3,(H,28,31)/b5-2+
InChIKeyZGIVYOBCNZCEIY-GORDUTHDSA-N
XLogP4.06
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide (CID 126568394) is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc3c(c2)CCN3CC(F)(F)F)cn1.
What is the InChIKey of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide?
The InChIKey is ZGIVYOBCNZCEIY-GORDUTHDSA-N. The full InChI is InChI=1S/C22H20F3N5O/c1-29-13-17(12-27-29)19-6-8-26-11-16(19)2-5-21(31)28-18-3-4-20-15(10-18)7-9-30(20)14-22(23,24)25/h2-6,8,10-13H,7,9,14H2,1H3,(H,28,31)/b5-2+.
What are the key properties of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide?
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide has a molecular weight of 427.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide is sourced from PubChem (CID 126568394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).