1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C22H29FN6O2 — CID 139398611

IUPAC1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NC2CCOC2)=C(/C(N)=N/c2ccc(C3C=NN(C)C3)c(F)c2)C1
InChIInChI=1S/C22H29FN6O2/c1-14(30)29-7-5-21(26-17-6-8-31-13-17)19(12-29)22(24)27-16-3-4-18(20(23)9-16)15-10-25-28(2)11-15/h3-4,9-10,15,17,26H,5-8,11-13H2,1-2H3,(H2,24,27)
InChIKeyBHIXMXFPJPLULH-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.71
Rot. Bonds5

About 1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 139398611) has the molecular formula C22H29FN6O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID139398611
Molecular FormulaC22H29FN6O2
Molecular Weight428.51 g/mol
Exact Mass428.23
IUPAC Name1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NC2CCOC2)=C(/C(N)=N/c2ccc(C3C=NN(C)C3)c(F)c2)C1
InChIInChI=1S/C22H29FN6O2/c1-14(30)29-7-5-21(26-17-6-8-31-13-17)19(12-29)22(24)27-16-3-4-18(20(23)9-16)15-10-25-28(2)11-15/h3-4,9-10,15,17,26H,5-8,11-13H2,1-2H3,(H2,24,27)
InChIKeyBHIXMXFPJPLULH-UHFFFAOYSA-N
XLogP1.71
TPSA95.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-acetyl-N'-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 121432430
1-acetyl-N'-[4-[(Z)-1-amino-2-(methylamino)ethenyl]-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 132152909
1-acetyl-N'-[2-fluoro-4-(2-iminoethanimidoyl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 132152913
1-acetyl-N'-[5-cyano-2-fluoro-4-[(E)-1-(methylamino)prop-1-en-2-yl]phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 132155548
1-acetyl-N'-[3-cyano-2-fluoro-4-[(E)-1-(methylamino)prop-1-en-2-yl]phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 132155587
1-acetyl-N'-[2,6-difluoro-3-[(1E,3Z)-1-(methylamino)penta-1,3-dien-2-yl]phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 132155591
1-acetyl-N'-[3-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-4-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137035265
1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 139398426
1-[5-[(3S)-3-(2,2-difluoroethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398716
1-acetyl-N'-[4-(1-amino-3-methyliminobut-1-en-2-yl)-2-fluorophenyl]-4-[[(3S)-oxolan-3-yl]amino]-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 147206851
1-acetyl-N'-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-5-(difluoromethyl)-2-fluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 147538763
1-acetyl-N'-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-2,4-difluorophenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 147590342

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 139398611) is 1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CC(=O)N1CCC(NC2CCOC2)=C(/C(N)=N/c2ccc(C3C=NN(C)C3)c(F)c2)C1.
What is the InChIKey of 1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is BHIXMXFPJPLULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O2/c1-14(30)29-7-5-21(26-17-6-8-31-13-17)19(12-29)22(24)27-16-3-4-18(20(23)9-16)15-10-25-28(2)11-15/h3-4,9-10,15,17,26H,5-8,11-13H2,1-2H3,(H2,24,27).
What are the key properties of 1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 428.51 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[3-fluoro-4-(2-methyl-3,4-dihydropyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 139398611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).