1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C21H27F3N6O — CID 153234589

IUPAC1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=CN)c1cccc(/N=C(\N)C2=C(NCCC(F)(F)F)CCN(C(C)=O)C2)c1
InChIInChI=1S/C21H27F3N6O/c1-14(31)30-9-6-19(28-8-7-21(22,23)24)18(13-30)20(26)29-17-5-3-4-15(10-17)16(11-25)12-27-2/h3-5,10-12,28H,6-9,13,25H2,1-2H3,(H2,26,29)/b16-11?,27-12+
InChIKeyOCYGGDZDDONXAY-FHKNLCNOSA-N
MW436.48 g/mol
LogP2.72
Rot. Bonds7

About 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 153234589) has the molecular formula C21H27F3N6O and a molecular weight of 436.48 g/mol. Its IUPAC name is 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID153234589
Molecular FormulaC21H27F3N6O
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Name1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=CN)c1cccc(/N=C(\N)C2=C(NCCC(F)(F)F)CCN(C(C)=O)C2)c1
InChIInChI=1S/C21H27F3N6O/c1-14(31)30-9-6-19(28-8-7-21(22,23)24)18(13-30)20(26)29-17-5-3-4-15(10-17)16(11-25)12-27-2/h3-5,10-12,28H,6-9,13,25H2,1-2H3,(H2,26,29)/b16-11?,27-12+
InChIKeyOCYGGDZDDONXAY-FHKNLCNOSA-N
XLogP2.72
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(trifluoromethyl)phenyl]imino-1,4a-dihydrocyclopenta[d]pyrimidin-5-yl]prop-2-enamide
CID 136036220
N-[4-(3-methylphenyl)imino-1,4a-dihydropyrrolo[3,4-d]pyrimidin-5-yl]prop-2-enamide
CID 136036223
US9763922, Example 24
CID 121373497
(E)-9-methyl-2-(methylamino)-3-((p-tolylimino)methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 764885
1-[5-Amino-3-(5-amino-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]ethanone
CID 68110161
5-Amino-3-(5-amino-2-fluorophenyl)-3-(difluoromethyl)-1,2-dihydropyrazin-6-one
CID 68110209
5-amino-3-(5-amino-2-fluorophenyl)-1-ethyl-3-methyl-2H-pyrazin-6-one
CID 68110418
1-acetyl-N'-[3-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373065
1-acetyl-N'-[5-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-2,4-difluorophenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373496
1-acetyl-4-amino-N'-[2-fluoro-4-(2-iminoethanimidoyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121373747
1-acetyl-4-amino-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121432427
1-acetyl-N'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121432430

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 153234589) is 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=CN)c1cccc(/N=C(\N)C2=C(NCCC(F)(F)F)CCN(C(C)=O)C2)c1.
What is the InChIKey of 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is OCYGGDZDDONXAY-FHKNLCNOSA-N. The full InChI is InChI=1S/C21H27F3N6O/c1-14(31)30-9-6-19(28-8-7-21(22,23)24)18(13-30)20(26)29-17-5-3-4-15(10-17)16(11-25)12-27-2/h3-5,10-12,28H,6-9,13,25H2,1-2H3,(H2,26,29)/b16-11?,27-12+.
What are the key properties of 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 436.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[3-(1-amino-3-methyliminoprop-1-en-2-yl)phenyl]-4-(3,3,3-trifluoropropylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 153234589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).