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

C22H27FN6O2 — CID 139398279

IUPAC1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NC2CCOC2)=C(/C(N)=N/c2cccc(-c3cnn(C)c3)c2F)C1
InChIInChI=1S/C22H27FN6O2/c1-14(30)29-8-6-19(26-16-7-9-31-13-16)18(12-29)22(24)27-20-5-3-4-17(21(20)23)15-10-25-28(2)11-15/h3-5,10-11,16,26H,6-9,12-13H2,1-2H3,(H2,24,27)
InChIKeyVHOWQXCSXNUWIB-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.10
Rot. Bonds5

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

1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 139398279) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID139398279
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCC(=O)N1CCC(NC2CCOC2)=C(/C(N)=N/c2cccc(-c3cnn(C)c3)c2F)C1
InChIInChI=1S/C22H27FN6O2/c1-14(30)29-8-6-19(26-16-7-9-31-13-16)18(12-29)22(24)27-20-5-3-4-17(21(20)23)15-10-25-28(2)11-15/h3-5,10-11,16,26H,6-9,12-13H2,1-2H3,(H2,24,27)
InChIKeyVHOWQXCSXNUWIB-UHFFFAOYSA-N
XLogP2.10
TPSA97.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.10
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

3-[2-({[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)ethyl]-1,3-oxazolidin-2-one
CID 16189204
N-((2S,3R)-4-(3-(3-(1H-pyrazol-1-yl)phenyl)tetrahydrofuran-3-ylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)acetamide
CID 45486999
3-Fluoro-14-oxa-7,11,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
CID 118975170
US9763922, Example 292
CID 121372894
1-[3-[2-fluoro-3-(1-methylpyrazol-4-yl)anilino]-1-tetrahydrofuran-3-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 121372987
US9763922, Example 54
CID 121373000
US9763922, Example 288
CID 121373263
US9763922, Example 291
CID 121376886
(9S)-3-fluoro-16-oxa-7,13,20,21,24-pentazapentacyclo[15.5.2.12,6.09,13.020,23]pentacosa-1(23),2,4,6(25),17(24),18,21-heptaene
CID 130354043
US9763922, Example 22
CID 138805945
US9763922, Example 26
CID 138805947
US9763922, Example 21
CID 137161598

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 139398279) is 1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CC(=O)N1CCC(NC2CCOC2)=C(/C(N)=N/c2cccc(-c3cnn(C)c3)c2F)C1.
What is the InChIKey of 1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is VHOWQXCSXNUWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-14(30)29-8-6-19(26-16-7-9-31-13-16)18(12-29)22(24)27-20-5-3-4-17(21(20)23)15-10-25-28(2)11-15/h3-5,10-11,16,26H,6-9,12-13H2,1-2H3,(H2,24,27).
What are the key properties of 1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 426.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N'-[2-fluoro-3-(1-methylpyrazol-4-yl)phenyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 139398279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).