1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C24H32F2N6O — CID 176982445

IUPAC1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NCCC)CCN(C(C)=O)C1)N1CCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21
InChIInChI=1S/C24H32F2N6O/c1-4-7-30-21-6-8-31(15(2)33)14-20(21)24(28)32-9-5-16-10-18(17(12-27)13-29-3)19(23(25)26)11-22(16)32/h10-13,23,28,30H,4-9,14,27H2,1-3H3/b17-12+,28-24+,29-13+
InChIKeyVZMMPRBRAXSBDC-OZKHKPLASA-N
MW458.56 g/mol
LogP3.47
Rot. Bonds7

About 1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 176982445) has the molecular formula C24H32F2N6O and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID176982445
Molecular FormulaC24H32F2N6O
Molecular Weight458.56 g/mol
Exact Mass458.26
IUPAC Name1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NCCC)CCN(C(C)=O)C1)N1CCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21
InChIInChI=1S/C24H32F2N6O/c1-4-7-30-21-6-8-31(15(2)33)14-20(21)24(28)32-9-5-16-10-18(17(12-27)13-29-3)19(23(25)26)11-22(16)32/h10-13,23,28,30H,4-9,14,27H2,1-3H3/b17-12+,28-24+,29-13+
InChIKeyVZMMPRBRAXSBDC-OZKHKPLASA-N
XLogP3.47
TPSA97.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(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
1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398563
2-[1-[2-(2,5-Difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-6-(methylamino)benzenecarboximidamide
CID 144256262
5-[5-[(Z)-1,3-bis(methylamino)but-2-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091067
1-[5-[5-(1,2-dimethyl-3H-pyrazol-4-yl)-4-fluoro-2,3-dihydroindole-1-carboximidoyl]-4-(methylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091640
1-[4-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091949
1-[5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154690018
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(piperidin-4-ylamino)piperidin-1-yl]ethanone
CID 154690036
[(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium
CID 154690092
[(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
CID 154690145
N-[(Z)-5-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-3-(pyrrolidin-3-ylamino)pent-3-enyl]acetamide
CID 154690172
[(Z)-2-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690281

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 176982445) is 1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NCCC)CCN(C(C)=O)C1)N1CCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21.
What is the InChIKey of 1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is VZMMPRBRAXSBDC-OZKHKPLASA-N. The full InChI is InChI=1S/C24H32F2N6O/c1-4-7-30-21-6-8-31(15(2)33)14-20(21)24(28)32-9-5-16-10-18(17(12-27)13-29-3)19(23(25)26)11-22(16)32/h10-13,23,28,30H,4-9,14,27H2,1-3H3/b17-12+,28-24+,29-13+.
What are the key properties of 1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 458.56 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-6-(difluoromethyl)-2,3-dihydroindole-1-carboximidoyl]-4-(propylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 176982445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).