1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C19H22F2N6O — CID 138805947

IUPAC1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(F)c(-c3cnn(C)c3)c2F)CN(C(C)=O)CC1
InChIInChI=1S/C19H22F2N6O/c1-11(28)27-7-6-15(23-2)13(10-27)19(22)25-16-5-4-14(20)17(18(16)21)12-8-24-26(3)9-12/h4-5,8-9,23H,6-7,10H2,1-3H3,(H2,22,25)
InChIKeyPLVSXVCWJRAMFP-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.08
Rot. Bonds4

About 1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 138805947) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID138805947
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(F)c(-c3cnn(C)c3)c2F)CN(C(C)=O)CC1
InChIInChI=1S/C19H22F2N6O/c1-11(28)27-7-6-15(23-2)13(10-27)19(22)25-16-5-4-14(20)17(18(16)21)12-8-24-26(3)9-12/h4-5,8-9,23H,6-7,10H2,1-3H3,(H2,22,25)
InChIKeyPLVSXVCWJRAMFP-UHFFFAOYSA-N
XLogP2.08
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 138805947) is 1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2ccc(F)c(-c3cnn(C)c3)c2F)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is PLVSXVCWJRAMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O/c1-11(28)27-7-6-15(23-2)13(10-27)19(22)25-16-5-4-14(20)17(18(16)21)12-8-24-26(3)9-12/h4-5,8-9,23H,6-7,10H2,1-3H3,(H2,22,25).
What are the key properties of 1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 388.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[2,4-difluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 138805947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).