N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H14F4N8O2 — CID 164863083

IUPACN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1c(F)cccc1Cn1ncc(C(=O)Nc2cnc(-n3nccn3)c(C#N)c2)c1C(F)(F)F
InChIInChI=1S/C21H14F4N8O2/c1-35-17-12(3-2-4-16(17)22)11-32-18(21(23,24)25)15(10-30-32)20(34)31-14-7-13(8-26)19(27-9-14)33-28-5-6-29-33/h2-7,9-10H,11H2,1H3,(H,31,34)
InChIKeyTVULKLSMDSZHTH-UHFFFAOYSA-N
MW486.39 g/mol
LogP3.20
Rot. Bonds6

About N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 164863083) has the molecular formula C21H14F4N8O2 and a molecular weight of 486.39 g/mol. Its IUPAC name is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID164863083
Molecular FormulaC21H14F4N8O2
Molecular Weight486.39 g/mol
Exact Mass486.12
IUPAC NameN-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOc1c(F)cccc1Cn1ncc(C(=O)Nc2cnc(-n3nccn3)c(C#N)c2)c1C(F)(F)F
InChIInChI=1S/C21H14F4N8O2/c1-35-17-12(3-2-4-16(17)22)11-32-18(21(23,24)25)15(10-30-32)20(34)31-14-7-13(8-26)19(27-9-14)33-28-5-6-29-33/h2-7,9-10H,11H2,1H3,(H,31,34)
InChIKeyTVULKLSMDSZHTH-UHFFFAOYSA-N
XLogP3.20
TPSA123.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(E)-1-(3-fluoro-2-methylphenyl)prop-1-enyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135169811
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(2,4-difluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285151
1-(2-cyano-4-fluorophenyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285366
1-(3-chloro-2-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285264
1-(4-chloro-2-methylphenyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285295
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-(3,4-dichloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285083
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)-1-(1,4,5-trimethylpyrazol-3-yl)pyrazole-4-carboxamide
CID 135169814
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-([1,3]dioxolo[4,5-b]pyridin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285357
1-(6-chloro-2-methyl-3-pyridinyl)-N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285339
N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-1-[(3-fluorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 164863015
1-[(2-chloro-3-fluorophenyl)methyl]-N-[5-chloro-6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 164863086
1-[(2-chloro-3-fluorophenyl)methyl]-5-(trifluoromethyl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 164863052

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 164863083) is N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is COc1c(F)cccc1Cn1ncc(C(=O)Nc2cnc(-n3nccn3)c(C#N)c2)c1C(F)(F)F.
What is the InChIKey of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is TVULKLSMDSZHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N8O2/c1-35-17-12(3-2-4-16(17)22)11-32-18(21(23,24)25)15(10-30-32)20(34)31-14-7-13(8-26)19(27-9-14)33-28-5-6-29-33/h2-7,9-10H,11H2,1H3,(H,31,34).
What are the key properties of N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 486.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-6-(triazol-2-yl)-3-pyridinyl]-1-[(3-fluoro-2-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 164863083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).