4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline

C20H20F4N4 — CID 66784262

IUPAC4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline
SMILESCC(C)Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1F
InChIInChI=1S/C20H20F4N4/c1-11(2)25-16-6-5-13(10-15(16)21)14-7-8-28-17(9-12-3-4-12)26-27-19(28)18(14)20(22,23)24/h5-8,10-12,25H,3-4,9H2,1-2H3
InChIKeyCPXOWRQRNQUDQT-UHFFFAOYSA-N
MW392.40 g/mol
LogP5.33
Rot. Bonds5

About 4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline

4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline (PubChem CID 66784262) has the molecular formula C20H20F4N4 and a molecular weight of 392.40 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline
PubChem CID66784262
Molecular FormulaC20H20F4N4
Molecular Weight392.40 g/mol
Exact Mass392.16
IUPAC Name4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline
SMILESCC(C)Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1F
InChIInChI=1S/C20H20F4N4/c1-11(2)25-16-6-5-13(10-15(16)21)14-7-8-28-17(9-12-3-4-12)26-27-19(28)18(14)20(22,23)24/h5-8,10-12,25H,3-4,9H2,1-2H3
InChIKeyCPXOWRQRNQUDQT-UHFFFAOYSA-N
XLogP5.33
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline?
The IUPAC name of 4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline (CID 66784262) is 4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline.
What is the SMILES notation for 4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline?
The canonical SMILES for 4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline is CC(C)Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1F.
What is the InChIKey of 4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline?
The InChIKey is CPXOWRQRNQUDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4/c1-11(2)25-16-6-5-13(10-15(16)21)14-7-8-28-17(9-12-3-4-12)26-27-19(28)18(14)20(22,23)24/h5-8,10-12,25H,3-4,9H2,1-2H3.
What are the key properties of 4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline?
4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline has a molecular weight of 392.40 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoro-N-propan-2-ylaniline is sourced from PubChem (CID 66784262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).