N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

C21H20F5N7O2 — CID 138693786

IUPACN-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nc4c(C(C)C)ccc(OCC(F)(F)F)n4n3)cc2OC(F)F)n1
InChIInChI=1S/C21H20F5N7O2/c1-11(2)14-5-7-17(34-9-21(24,25)26)33-18(14)29-20(31-33)28-13-4-6-15(16(8-13)35-19(22)23)32-10-27-12(3)30-32/h4-8,10-11,19H,9H2,1-3H3,(H,28,31)
InChIKeyMVLPLQGJDWFUHB-UHFFFAOYSA-N
MW497.43 g/mol
LogP5.03
Rot. Bonds8

About N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine

N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (PubChem CID 138693786) has the molecular formula C21H20F5N7O2 and a molecular weight of 497.43 g/mol. Its IUPAC name is N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.

Molecular Properties

Compound NameN-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
PubChem CID138693786
Molecular FormulaC21H20F5N7O2
Molecular Weight497.43 g/mol
Exact Mass497.16
IUPAC NameN-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nc4c(C(C)C)ccc(OCC(F)(F)F)n4n3)cc2OC(F)F)n1
InChIInChI=1S/C21H20F5N7O2/c1-11(2)14-5-7-17(34-9-21(24,25)26)33-18(14)29-20(31-33)28-13-4-6-15(16(8-13)35-19(22)23)32-10-27-12(3)30-32/h4-8,10-11,19H,9H2,1-3H3,(H,28,31)
InChIKeyMVLPLQGJDWFUHB-UHFFFAOYSA-N
XLogP5.03
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The IUPAC name of N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine (CID 138693786) is N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine.
What is the SMILES notation for N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The canonical SMILES for N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is Cc1ncn(-c2ccc(Nc3nc4c(C(C)C)ccc(OCC(F)(F)F)n4n3)cc2OC(F)F)n1.
What is the InChIKey of N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
The InChIKey is MVLPLQGJDWFUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N7O2/c1-11(2)14-5-7-17(34-9-21(24,25)26)33-18(14)29-20(31-33)28-13-4-6-15(16(8-13)35-19(22)23)32-10-27-12(3)30-32/h4-8,10-11,19H,9H2,1-3H3,(H,28,31).
What are the key properties of N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine?
N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine has a molecular weight of 497.43 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethoxy)-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-8-propan-2-yl-5-(2,2,2-trifluoroethoxy)-[1,2,4]triazolo[1,5-a]pyridin-2-amine is sourced from PubChem (CID 138693786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).