4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C23H19F4N7O — CID 177157611

IUPAC4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCn1nc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nc1Nc1ccc(-c2ccnc(N)c2F)cc1
InChIInChI=1S/C23H19F4N7O/c1-34-22(31-16-8-6-13(7-9-16)17-10-11-29-19(28)18(17)24)32-20(33-34)14-2-4-15(5-3-14)21(35)30-12-23(25,26)27/h2-11H,12H2,1H3,(H2,28,29)(H,30,35)(H,31,32,33)
InChIKeySNZQGWZHGMJNIO-UHFFFAOYSA-N
MW485.45 g/mol
LogP4.30
Rot. Bonds6

About 4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 177157611) has the molecular formula C23H19F4N7O and a molecular weight of 485.45 g/mol. Its IUPAC name is 4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID177157611
Molecular FormulaC23H19F4N7O
Molecular Weight485.45 g/mol
Exact Mass485.16
IUPAC Name4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCn1nc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nc1Nc1ccc(-c2ccnc(N)c2F)cc1
InChIInChI=1S/C23H19F4N7O/c1-34-22(31-16-8-6-13(7-9-16)17-10-11-29-19(28)18(17)24)32-20(33-34)14-2-4-15(5-3-14)21(35)30-12-23(25,26)27/h2-11H,12H2,1H3,(H2,28,29)(H,30,35)(H,31,32,33)
InChIKeySNZQGWZHGMJNIO-UHFFFAOYSA-N
XLogP4.30
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 177157611) is 4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is Cn1nc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nc1Nc1ccc(-c2ccnc(N)c2F)cc1.
What is the InChIKey of 4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is SNZQGWZHGMJNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N7O/c1-34-22(31-16-8-6-13(7-9-16)17-10-11-29-19(28)18(17)24)32-20(33-34)14-2-4-15(5-3-14)21(35)30-12-23(25,26)27/h2-11H,12H2,1H3,(H2,28,29)(H,30,35)(H,31,32,33).
What are the key properties of 4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 485.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2-amino-3-fluoro-4-pyridinyl)anilino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 177157611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).