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

C20H25F3N6O — CID 149499203

IUPAC1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=C(N)C(F)(F)F)c1cccc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c1
InChIInChI=1S/C20H25F3N6O/c1-12(30)29-8-7-17(27-3)16(11-29)19(25)28-14-6-4-5-13(9-14)15(10-26-2)18(24)20(21,22)23/h4-6,9-10,27H,7-8,11,24H2,1-3H3,(H2,25,28)/b18-15?,26-10+
InChIKeyMTJVEOBHXZWXHU-UCWPKKIISA-N
MW422.46 g/mol
LogP2.33
Rot. Bonds5

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

1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 149499203) has the molecular formula C20H25F3N6O and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID149499203
Molecular FormulaC20H25F3N6O
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=C(N)C(F)(F)F)c1cccc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c1
InChIInChI=1S/C20H25F3N6O/c1-12(30)29-8-7-17(27-3)16(11-29)19(25)28-14-6-4-5-13(9-14)15(10-26-2)18(24)20(21,22)23/h4-6,9-10,27H,7-8,11,24H2,1-3H3,(H2,25,28)/b18-15?,26-10+
InChIKeyMTJVEOBHXZWXHU-UCWPKKIISA-N
XLogP2.33
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.33
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-methylphenyl)imino-1,4a-dihydrocyclopenta[d]pyrimidin-5-yl]prop-2-enamide
CID 136036219
N-[4-[3-(trifluoromethyl)phenyl]imino-1,4a-dihydrocyclopenta[d]pyrimidin-5-yl]prop-2-enamide
CID 136036220
US9763922, Example 24
CID 121373497
Ethanone, 1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoro-
CID 6425576
rac-3-amino-5-(5-amino-2-fluoro-phenyl)-1,5-dimethyl-5,6-dihydro-1H-pyrazin-2-one
CID 57514220
5-amino-3-(5-amino-2-fluorophenyl)-3-methyl-1-propan-2-yl-2H-pyrazin-6-one
CID 68110075
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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 149499203) is 1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=C(N)C(F)(F)F)c1cccc(/N=C(\N)C2=C(NC)CCN(C(C)=O)C2)c1.
What is the InChIKey of 1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is MTJVEOBHXZWXHU-UCWPKKIISA-N. The full InChI is InChI=1S/C20H25F3N6O/c1-12(30)29-8-7-17(27-3)16(11-29)19(25)28-14-6-4-5-13(9-14)15(10-26-2)18(24)20(21,22)23/h4-6,9-10,27H,7-8,11,24H2,1-3H3,(H2,25,28)/b18-15?,26-10+.
What are the key properties of 1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 422.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[3-(3-amino-4,4,4-trifluoro-1-methyliminobut-2-en-2-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 149499203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).