1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide

C20H22F4N6O — CID 121373703

IUPAC1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3cn(C)nc3C(F)(F)F)cc2F)CN(C(C)=O)CC1
InChIInChI=1S/C20H22F4N6O/c1-11(31)30-7-6-16(26-2)14(10-30)19(25)27-17-5-4-12(8-15(17)21)13-9-29(3)28-18(13)20(22,23)24/h4-5,8-9,26H,6-7,10H2,1-3H3,(H2,25,27)
InChIKeyLMWWGMGKHKYSBD-UHFFFAOYSA-N
MW438.43 g/mol
LogP2.96
Rot. Bonds4

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

1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (PubChem CID 121373703) has the molecular formula C20H22F4N6O and a molecular weight of 438.43 g/mol. Its IUPAC name is 1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.

Molecular Properties

Compound Name1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
PubChem CID121373703
Molecular FormulaC20H22F4N6O
Molecular Weight438.43 g/mol
Exact Mass438.18
IUPAC Name1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
SMILESCNC1=C(/C(N)=N/c2ccc(-c3cn(C)nc3C(F)(F)F)cc2F)CN(C(C)=O)CC1
InChIInChI=1S/C20H22F4N6O/c1-11(31)30-7-6-16(26-2)14(10-30)19(25)27-17-5-4-12(8-15(17)21)13-9-29(3)28-18(13)20(22,23)24/h4-5,8-9,26H,6-7,10H2,1-3H3,(H2,25,27)
InChIKeyLMWWGMGKHKYSBD-UHFFFAOYSA-N
XLogP2.96
TPSA88.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.96
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-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The IUPAC name of 1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide (CID 121373703) is 1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide.
What is the SMILES notation for 1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The canonical SMILES for 1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is CNC1=C(/C(N)=N/c2ccc(-c3cn(C)nc3C(F)(F)F)cc2F)CN(C(C)=O)CC1.
What is the InChIKey of 1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
The InChIKey is LMWWGMGKHKYSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N6O/c1-11(31)30-7-6-16(26-2)14(10-30)19(25)27-17-5-4-12(8-15(17)21)13-9-29(3)28-18(13)20(22,23)24/h4-5,8-9,26H,6-7,10H2,1-3H3,(H2,25,27).
What are the key properties of 1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide?
1-acetyl-N'-[2-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide has a molecular weight of 438.43 g/mol, XLogP of 2.96, 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-fluoro-4-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-4-(methylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide is sourced from PubChem (CID 121373703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).