1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C19H25F2N5O — CID 137256367

IUPAC1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(/C(C)=C/NC(F)F)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C19H25F2N5O/c1-12(10-24-19(20)21)14-4-6-15(7-5-14)25-18(22)16-11-26(13(2)27)9-8-17(16)23-3/h4-7,10,19,23-24H,8-9,11H2,1-3H3,(H2,22,25)/b12-10+
InChIKeyQGQDHWOZSBZQKG-ZRDIBKRKSA-N
MW377.44 g/mol
LogP2.57
Rot. Bonds6

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

1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137256367) has the molecular formula C19H25F2N5O and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137256367
Molecular FormulaC19H25F2N5O
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(/C(C)=C/NC(F)F)cc2)CN(C(C)=O)CC1
InChIInChI=1S/C19H25F2N5O/c1-12(10-24-19(20)21)14-4-6-15(7-5-14)25-18(22)16-11-26(13(2)27)9-8-17(16)23-3/h4-7,10,19,23-24H,8-9,11H2,1-3H3,(H2,22,25)/b12-10+
InChIKeyQGQDHWOZSBZQKG-ZRDIBKRKSA-N
XLogP2.57
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide 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

N-[4-[(2,6-diamino-4,5-dihydropyrimidin-5-yl)methyl]phenyl]acetamide
CID 44344984
N-(2-(4-Aminophenyl)ethyl)-2,2,2-trifluoroacetamide
CID 14298719
(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
N-[(2R)-1-(4-aminophenyl)propan-2-yl]-2,2,2-trifluoroacetamide
CID 12386265
N-[1-(4-Aminophenyl)propan-2-yl]-2,2,2-trifluoroacetamide
CID 12386266
N-[3-[1-[(4-Aminophenyl)methyl]-4-piperidinyl]propyl]-2,2,2-trifluoroacetamide
CID 18005662
N-[2-(4-aminophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 19353761
2-[5-Amino-2-(4-aminophenyl)-6-oxo-1,6-dihydro-1-pyrimidinyl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxopropyl)acetamide
CID 19787880
[1-[4-[(3-Aminopropylamino)methyl]phenyl]-5-fluoro-2-oxopyrimidin-4-yl]urea
CID 52920023
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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137256367) is 1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2ccc(/C(C)=C/NC(F)F)cc2)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is QGQDHWOZSBZQKG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C19H25F2N5O/c1-12(10-24-19(20)21)14-4-6-15(7-5-14)25-18(22)16-11-26(13(2)27)9-8-17(16)23-3/h4-7,10,19,23-24H,8-9,11H2,1-3H3,(H2,22,25)/b12-10+.
What are the key properties of 1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 377.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[4-[(E)-1-(difluoromethylamino)prop-1-en-2-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137256367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).