(E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide

C22H25F2N5O — CID 130329194

IUPAC(E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILES[H]/N=C/C(=C\N)C1=C(/C=C/C(=O)Nc2ccc3c(c2)CN(CC(C)(F)F)C3)C=NCC1
InChIInChI=1S/C22H25F2N5O/c1-22(23,24)14-29-12-16-2-4-19(8-17(16)13-29)28-21(30)5-3-15-11-27-7-6-20(15)18(9-25)10-26/h2-5,8-11,25H,6-7,12-14,26H2,1H3,(H,28,30)/b5-3+,18-10+,25-9+
InChIKeyMCLFKEHRXDHSJY-LZZXDHIUSA-N
MW413.47 g/mol
LogP3.42
Rot. Bonds7

About (E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide

(E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide (PubChem CID 130329194) has the molecular formula C22H25F2N5O and a molecular weight of 413.47 g/mol. Its IUPAC name is (E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
PubChem CID130329194
Molecular FormulaC22H25F2N5O
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name(E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
SMILES[H]/N=C/C(=C\N)C1=C(/C=C/C(=O)Nc2ccc3c(c2)CN(CC(C)(F)F)C3)C=NCC1
InChIInChI=1S/C22H25F2N5O/c1-22(23,24)14-29-12-16-2-4-19(8-17(16)13-29)28-21(30)5-3-15-11-27-7-6-20(15)18(9-25)10-26/h2-5,8-11,25H,6-7,12-14,26H2,1H3,(H,28,30)/b5-3+,18-10+,25-9+
InChIKeyMCLFKEHRXDHSJY-LZZXDHIUSA-N
XLogP3.42
TPSA94.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-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

Related Compounds

2-(1-cyanopyrrolidin-3-ylidene)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 155567450
N-(2,3-dihydro-1H-isoindol-5-yl)-2,2,2-trifluoroacetamide hydrochloride
CID 122151334
2-cyclopropyl-N-(2,3-dihydro-1H-isoindol-5-yl)-6-oxo-1H-pyridine-4-carboxamide
CID 177664961
N-[3-[2-[4-(5-fluoro-7H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-4-methylphenyl]acetamide
CID 69953209
N-[3-[2-[4-(5-fluoro-7H-indol-3-yl)-1,2,3,6-tetrahydropyridin-2-yl]ethyl]-4-methylphenyl]acetamide
CID 69953211
N-(1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 70303900
N-[2-(azonan-1-yl)-5-(trifluoromethyl)phenyl]-2,3-dihydropyridine-4-carboxamide
CID 70790459
4-[2-Fluoro-4-(trifluoromethyl)phenyl]-1-[3-methanimidoyl-4-(3-pyrrolidin-1-ylpropyl)phenyl]pyridin-2-one
CID 88571037
6-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-5-ethyl-1H-pyridin-2-one
CID 117953148
(E)-3-[5-[4-(aminomethylideneamino)phenyl]-3H-azepin-3-yl]-N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 130329186
(E)-N-[4-[(3,3-difluoroazetidin-1-yl)methyl]-2-fluorophenyl]-3-[5-fluoro-4-[(Z)-1-iminobut-2-en-2-yl]-1-methyl-2H-pyridin-3-yl]prop-2-enamide
CID 130329500
7-[4-(Dimethylamino)phenyl]-2-fluoro-5-methylimino-1,6,7,8,9,9a-hexahydrocarbazole-4-carboxamide
CID 136498144

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide (CID 130329194) is (E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide is [H]/N=C/C(=C\N)C1=C(/C=C/C(=O)Nc2ccc3c(c2)CN(CC(C)(F)F)C3)C=NCC1.
What is the InChIKey of (E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide?
The InChIKey is MCLFKEHRXDHSJY-LZZXDHIUSA-N. The full InChI is InChI=1S/C22H25F2N5O/c1-22(23,24)14-29-12-16-2-4-19(8-17(16)13-29)28-21(30)5-3-15-11-27-7-6-20(15)18(9-25)10-26/h2-5,8-11,25H,6-7,12-14,26H2,1H3,(H,28,30)/b5-3+,18-10+,25-9+.
What are the key properties of (E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide?
(E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide has a molecular weight of 413.47 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-dihydropyridin-5-yl]-N-[2-(2,2-difluoropropyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide is sourced from PubChem (CID 130329194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).