5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide

C25H20F3N7O2 — CID 167039160

IUPAC5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide
SMILESCn1ccc(-c2cc(C(=O)N/C(=N/c3ccccc3)c3ncc(C(N)=O)cc3N)ccc2C(F)(F)F)n1
InChIInChI=1S/C25H20F3N7O2/c1-35-10-9-20(34-35)17-11-14(7-8-18(17)25(26,27)28)24(37)33-23(32-16-5-3-2-4-6-16)21-19(29)12-15(13-31-21)22(30)36/h2-13H,29H2,1H3,(H2,30,36)(H,32,33,37)
InChIKeyYBLXRJJVIDYWRG-UHFFFAOYSA-N
MW507.48 g/mol
LogP3.69
Rot. Bonds5

About 5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide

5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide (PubChem CID 167039160) has the molecular formula C25H20F3N7O2 and a molecular weight of 507.48 g/mol. Its IUPAC name is 5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide
PubChem CID167039160
Molecular FormulaC25H20F3N7O2
Molecular Weight507.48 g/mol
Exact Mass507.16
IUPAC Name5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide
SMILESCn1ccc(-c2cc(C(=O)N/C(=N/c3ccccc3)c3ncc(C(N)=O)cc3N)ccc2C(F)(F)F)n1
InChIInChI=1S/C25H20F3N7O2/c1-35-10-9-20(34-35)17-11-14(7-8-18(17)25(26,27)28)24(37)33-23(32-16-5-3-2-4-6-16)21-19(29)12-15(13-31-21)22(30)36/h2-13H,29H2,1H3,(H2,30,36)(H,32,33,37)
InChIKeyYBLXRJJVIDYWRG-UHFFFAOYSA-N
XLogP3.69
TPSA141.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[C-(2-amino-5-cyanophenyl)-N-phenylcarbonimidoyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 137036863
3-(1-methylpyrazol-3-yl)-N-(5-phenyl-1H-pyrazol-4-yl)-4-(trifluoromethyl)benzamide
CID 118392902
3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl chloride
CID 118392804
N-[3-(2-hydroxypropan-2-yl)-6-phenylpyrazolo[1,5-a]pyridin-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 122609283
N-(1-acetyl-3-phenylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392831
N-[5-carbamoyl-2-(4-methylpyrazol-1-yl)phenyl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392429
3-(1-methylpyrazol-3-yl)-N-(2-phenylimidazo[1,2-b]pyridazin-3-yl)-4-(trifluoromethyl)benzamide
CID 118395423
3-(1-methylpyrazol-3-yl)-N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)-4-(trifluoromethyl)benzamide
CID 118395445
3-(1-methylpyrazol-3-yl)-N-[3-(3-oxo-2H-pyridin-6-yl)-1-phenylpyrazol-5-yl]-4-(trifluoromethyl)benzamide
CID 152817818
N-[6-(2-amino-2-oxoethyl)-2-phenyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393473
N-[6-(2-amino-2-oxoethyl)-4-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393194
5-[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)anilino]-N,N-dimethyl-6-phenylpyridine-3-carboxamide
CID 118393527

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide?
The IUPAC name of 5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide (CID 167039160) is 5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide?
The canonical SMILES for 5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide is Cn1ccc(-c2cc(C(=O)N/C(=N/c3ccccc3)c3ncc(C(N)=O)cc3N)ccc2C(F)(F)F)n1.
What is the InChIKey of 5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide?
The InChIKey is YBLXRJJVIDYWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O2/c1-35-10-9-20(34-35)17-11-14(7-8-18(17)25(26,27)28)24(37)33-23(32-16-5-3-2-4-6-16)21-19(29)12-15(13-31-21)22(30)36/h2-13H,29H2,1H3,(H2,30,36)(H,32,33,37).
What are the key properties of 5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide?
5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide has a molecular weight of 507.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[N-[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]-N'-phenylcarbamimidoyl]pyridine-3-carboxamide is sourced from PubChem (CID 167039160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).