N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide

C22H21ClF3N7O2 — CID 143962154

IUPACN-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(CO)c(Cl)c(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1
InChIInChI=1S/C22H21ClF3N7O2/c1-11-19(33-9-18(30-31-33)16-8-28-32(3)12(16)2)5-13(7-27-11)21(35)29-15-4-14(10-34)20(23)17(6-15)22(24,25)26/h4-9,30-31,34H,10H2,1-3H3,(H,29,35)
InChIKeyZUBUTLJFHHOTSZ-UHFFFAOYSA-N
MW507.90 g/mol
LogP3.68
Rot. Bonds5

About N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide

N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide (PubChem CID 143962154) has the molecular formula C22H21ClF3N7O2 and a molecular weight of 507.90 g/mol. Its IUPAC name is N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide
PubChem CID143962154
Molecular FormulaC22H21ClF3N7O2
Molecular Weight507.90 g/mol
Exact Mass507.14
IUPAC NameN-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(CO)c(Cl)c(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1
InChIInChI=1S/C22H21ClF3N7O2/c1-11-19(33-9-18(30-31-33)16-8-28-32(3)12(16)2)5-13(7-27-11)21(35)29-15-4-14(10-34)20(23)17(6-15)22(24,25)26/h4-9,30-31,34H,10H2,1-3H3,(H,29,35)
InChIKeyZUBUTLJFHHOTSZ-UHFFFAOYSA-N
XLogP3.68
TPSA107.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.90
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide
CID 143962333
N-[4-chloro-3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methylbenzamide
CID 154471068
5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methyl-N-[2-methyl-3-morpholin-4-yl-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 143962289
5-[5-[1-[2-[3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-5-[[4-methyl-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]ethyl]-5-methylpyrazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 143962270
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 70903013
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71034869
N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridine-3-carboxamide
CID 58563327
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[(3-hydroxyazetidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 71035093
3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-4-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
CID 162600479
5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-N-[4-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 58563342
4-chloro-3-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-N-[3-[[ethyl(methyl)amino]methyl]-2-methoxy-5-(trifluoromethyl)phenyl]benzamide
CID 146847182
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-fluoro-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 58366707

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide (CID 143962154) is N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(CO)c(Cl)c(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1.
What is the InChIKey of N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is ZUBUTLJFHHOTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N7O2/c1-11-19(33-9-18(30-31-33)16-8-28-32(3)12(16)2)5-13(7-27-11)21(35)29-15-4-14(10-34)20(23)17(6-15)22(24,25)26/h4-9,30-31,34H,10H2,1-3H3,(H,29,35).
What are the key properties of N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide?
N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 507.90 g/mol, XLogP of 3.68, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-dihydrotriazol-3-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 143962154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).