N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

C23H14F4N6O2 — CID 51118381

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)c12
InChIInChI=1S/C23H14F4N6O2/c1-12-20-15(21(34)30-13-6-7-19(17(24)8-13)33-11-28-10-29-33)9-18(31-22(20)35-32-12)14-4-2-3-5-16(14)23(25,26)27/h2-11H,1H3,(H,30,34)
InChIKeyDUNAZLBAUCWLPW-UHFFFAOYSA-N
MW482.40 g/mol
LogP5.19
Rot. Bonds4

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 51118381) has the molecular formula C23H14F4N6O2 and a molecular weight of 482.40 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
PubChem CID51118381
Molecular FormulaC23H14F4N6O2
Molecular Weight482.40 g/mol
Exact Mass482.11
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)c12
InChIInChI=1S/C23H14F4N6O2/c1-12-20-15(21(34)30-13-6-7-19(17(24)8-13)33-11-28-10-29-33)9-18(31-22(20)35-32-12)14-4-2-3-5-16(14)23(25,26)27/h2-11H,1H3,(H,30,34)
InChIKeyDUNAZLBAUCWLPW-UHFFFAOYSA-N
XLogP5.19
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.40
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide (CID 51118381) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is Cc1noc2nc(-c3ccccc3C(F)(F)F)cc(C(=O)Nc3ccc(-n4cncn4)c(F)c3)c12.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is DUNAZLBAUCWLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N6O2/c1-12-20-15(21(34)30-13-6-7-19(17(24)8-13)33-11-28-10-29-33)9-18(31-22(20)35-32-12)14-4-2-3-5-16(14)23(25,26)27/h2-11H,1H3,(H,30,34).
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 482.40 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-methyl-6-[2-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 51118381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).