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

C20H25F3N6O — CID 137093160

IUPAC1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=C\N)c1ccc(/N=C(\N)C2=C(NCC(F)(F)F)CCN(C(C)=O)C2)cc1
InChIInChI=1S/C20H25F3N6O/c1-13(30)29-8-7-18(27-12-20(21,22)23)17(11-29)19(25)28-16-5-3-14(4-6-16)15(9-24)10-26-2/h3-6,9-10,27H,7-8,11-12,24H2,1-2H3,(H2,25,28)/b15-9+,26-10+
InChIKeyBXJFWFZTALMJIX-CDLHRULYSA-N
MW422.46 g/mol
LogP2.33
Rot. Bonds6

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

1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137093160) has the molecular formula C20H25F3N6O and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137093160
Molecular FormulaC20H25F3N6O
Molecular Weight422.46 g/mol
Exact Mass422.20
IUPAC Name1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESC/N=C/C(=C\N)c1ccc(/N=C(\N)C2=C(NCC(F)(F)F)CCN(C(C)=O)C2)cc1
InChIInChI=1S/C20H25F3N6O/c1-13(30)29-8-7-18(27-12-20(21,22)23)17(11-29)19(25)28-16-5-3-14(4-6-16)15(9-24)10-26-2/h3-6,9-10,27H,7-8,11-12,24H2,1-2H3,(H2,25,28)/b15-9+,26-10+
InChIKeyBXJFWFZTALMJIX-CDLHRULYSA-N
XLogP2.33
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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

US9763922, Example 24
CID 121373497
(E)-9-methyl-2-(methylamino)-3-((p-tolylimino)methyl)-4H-pyrido[1,2-a]pyrimidin-4-one
CID 764885
9-Methyl-2-[[4-(trifluoromethyl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 96451803
4-Amino-1-[4-[(3-aminopropylamino)methyl]phenyl]-5-fluoropyrimidin-2-one
CID 66581315
4-Amino-1-[4-[[bis(3-aminopropyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-one
CID 66581715
2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
CID 70645890
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine
CID 70646057
3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-tert-butyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 70646058
2-[3-[[1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2-difluoroethyl]amino]propyl]guanidine
CID 70646191
3-[4-[[(4-amino-1,1,1-trifluorobutan-2-yl)amino]methyl]phenyl]-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 70653547
2-[3-[[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-4,4,4-trifluorobutyl]guanidine
CID 70653550
2-[3-[[1-[4-(6-ethyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]-2,2,2-trifluoroethyl]amino]propyl]guanidine
CID 70653576

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137093160) is 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is C/N=C/C(=C\N)c1ccc(/N=C(\N)C2=C(NCC(F)(F)F)CCN(C(C)=O)C2)cc1.
What is the InChIKey of 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is BXJFWFZTALMJIX-CDLHRULYSA-N. The full InChI is InChI=1S/C20H25F3N6O/c1-13(30)29-8-7-18(27-12-20(21,22)23)17(11-29)19(25)28-16-5-3-14(4-6-16)15(9-24)10-26-2/h3-6,9-10,27H,7-8,11-12,24H2,1-2H3,(H2,25,28)/b15-9+,26-10+.
What are the key properties of 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 422.46 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137093160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).