2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

C19H16F3N7O — CID 67075702

IUPAC2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2c(C#N)n[nH]c2C)ncc1C(F)(F)F
InChIInChI=1S/C19H16F3N7O/c1-10-17(15(8-23)29-28-10)27-16-7-14(12(9-25-16)19(20,21)22)26-13-6-4-3-5-11(13)18(30)24-2/h3-7,9H,1-2H3,(H,24,30)(H,28,29)(H2,25,26,27)
InChIKeyMUSGWOWPXVPDNQ-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.85
Rot. Bonds5

About 2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide

2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (PubChem CID 67075702) has the molecular formula C19H16F3N7O and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
PubChem CID67075702
Molecular FormulaC19H16F3N7O
Molecular Weight415.38 g/mol
Exact Mass415.14
IUPAC Name2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2c(C#N)n[nH]c2C)ncc1C(F)(F)F
InChIInChI=1S/C19H16F3N7O/c1-10-17(15(8-23)29-28-10)27-16-7-14(12(9-25-16)19(20,21)22)26-13-6-4-3-5-11(13)18(30)24-2/h3-7,9H,1-2H3,(H,24,30)(H,28,29)(H2,25,26,27)
InChIKeyMUSGWOWPXVPDNQ-UHFFFAOYSA-N
XLogP3.85
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide (CID 67075702) is 2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1cc(Nc2c(C#N)n[nH]c2C)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
The InChIKey is MUSGWOWPXVPDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N7O/c1-10-17(15(8-23)29-28-10)27-16-7-14(12(9-25-16)19(20,21)22)26-13-6-4-3-5-11(13)18(30)24-2/h3-7,9H,1-2H3,(H,24,30)(H,28,29)(H2,25,26,27).
What are the key properties of 2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide?
2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide has a molecular weight of 415.38 g/mol, XLogP of 3.85, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-cyano-5-methyl-1H-pyrazol-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide is sourced from PubChem (CID 67075702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).