5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

C22H24F3N7O2 — CID 91578502

IUPAC5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILES[H]/N=C(/CN(N)c1cc(C(=O)Nc2ccc(OC)c(C(F)(F)F)c2)cnc1C)c1cnn(C)c1C
InChIInChI=1S/C22H24F3N7O2/c1-12-19(32(27)11-18(26)16-10-29-31(3)13(16)2)7-14(9-28-12)21(33)30-15-5-6-20(34-4)17(8-15)22(23,24)25/h5-10,26H,11,27H2,1-4H3,(H,30,33)/b26-18-
InChIKeyNWKFOOWZKQRSIC-ITYLOYPMSA-N
MW475.48 g/mol
LogP3.46
Rot. Bonds7

About 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide

5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 91578502) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
PubChem CID91578502
Molecular FormulaC22H24F3N7O2
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Name5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
SMILES[H]/N=C(/CN(N)c1cc(C(=O)Nc2ccc(OC)c(C(F)(F)F)c2)cnc1C)c1cnn(C)c1C
InChIInChI=1S/C22H24F3N7O2/c1-12-19(32(27)11-18(26)16-10-29-31(3)13(16)2)7-14(9-28-12)21(33)30-15-5-6-20(34-4)17(8-15)22(23,24)25/h5-10,26H,11,27H2,1-4H3,(H,30,33)/b26-18-
InChIKeyNWKFOOWZKQRSIC-ITYLOYPMSA-N
XLogP3.46
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(S)-1-(4-fluorobenzyl)-N3-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3,7-dicarboxamide
CID 91864701
4-Fluoro-3-(((5-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)amino)-N-(3-(trifluoromethoxy)phenyl)benzamide
CID 145925694
1-methyl-4-(pyridin-4-ylmethylamino)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44439466
N-(2-(((1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)carbonyl)amino)ethyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46865791
6-Ethoxy-N-[2-({[1-phenyl-3-(trifluoromethyl)-1Hpyrazol-4-yl]carbonyl}amino)ethyl]pyridine-3-carboxamide
CID 46885191
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methoxy-2-(triazol-2-yl)benzamide
CID 57389318
5-(1H-Pyrazol-5-yl)-6-(pyrrolidin-1-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 89906874
N-(4-(Chlorodifluoromethoxy)phenyl)-6-(3-(dimethylamino)azetidin-1-yl)-5-(1H-pyrazol-5-yl)nicotinamide
CID 89907593
1-(4-methoxyphenyl)-5-N-phenyl-3-N-(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide
CID 10938858
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 24981609
1-(4-methoxyphenyl)-5-methyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 44327058
1-(2-(pyridin-4-yl)ethyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44431899

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide (CID 91578502) is 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is [H]/N=C(/CN(N)c1cc(C(=O)Nc2ccc(OC)c(C(F)(F)F)c2)cnc1C)c1cnn(C)c1C.
What is the InChIKey of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is NWKFOOWZKQRSIC-ITYLOYPMSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-12-19(32(27)11-18(26)16-10-29-31(3)13(16)2)7-14(9-28-12)21(33)30-15-5-6-20(34-4)17(8-15)22(23,24)25/h5-10,26H,11,27H2,1-4H3,(H,30,33)/b26-18-.
What are the key properties of 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide?
5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 475.48 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 91578502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).