1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide

C24H27FN4O — CID 137093153

IUPAC1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2cccc(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C24H27FN4O/c1-16(30)29-11-10-23(27-14-17-8-9-17)22(15-29)24(26)28-21-7-3-5-19(13-21)18-4-2-6-20(25)12-18/h2-7,12-13,17,27H,8-11,14-15H2,1H3,(H2,26,28)
InChIKeyUHKPXCWKQJSAPQ-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.99
Rot. Bonds6

About 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 137093153) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID137093153
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2cccc(-c3cccc(F)c3)c2)C1
InChIInChI=1S/C24H27FN4O/c1-16(30)29-11-10-23(27-14-17-8-9-17)22(15-29)24(26)28-21-7-3-5-19(13-21)18-4-2-6-20(25)12-18/h2-7,12-13,17,27H,8-11,14-15H2,1H3,(H2,26,28)
InChIKeyUHKPXCWKQJSAPQ-UHFFFAOYSA-N
XLogP3.99
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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
[5-Amino-3-(5-amino-2-fluorophenyl)-3-(difluoromethyl)-2,6-dihydropyrazin-1-yl]-cyclopropylmethanone
CID 68110451
N-[[2-[3-amino-6-fluoro-2-(methyliminomethyl)phenyl]cyclopropyl]methyl]acetamide
CID 89104781
2-(2-Aminophenyl)-3-[1-(3-fluorophenyl)-4-methylpentan-3-yl]-6-methylpyrimidin-4-one
CID 90772333
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

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 137093153) is 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is CC(=O)N1CCC(NCC2CC2)=C(/C(N)=N/c2cccc(-c3cccc(F)c3)c2)C1.
What is the InChIKey of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is UHKPXCWKQJSAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-16(30)29-11-10-23(27-14-17-8-9-17)22(15-29)24(26)28-21-7-3-5-19(13-21)18-4-2-6-20(25)12-18/h2-7,12-13,17,27H,8-11,14-15H2,1H3,(H2,26,28).
What are the key properties of 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 406.51 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(cyclopropylmethylamino)-N'-[3-(3-fluorophenyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 137093153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).