N-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline

C20H18F4N4 — CID 66785087

IUPACN-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline
SMILESFc1cc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)ccc1NC1CC1
InChIInChI=1S/C20H18F4N4/c21-15-10-12(3-6-16(15)25-13-4-5-13)14-7-8-28-17(9-11-1-2-11)26-27-19(28)18(14)20(22,23)24/h3,6-8,10-11,13,25H,1-2,4-5,9H2
InChIKeyYWMQQNHTGSAUQY-UHFFFAOYSA-N
MW390.38 g/mol
LogP5.08
Rot. Bonds5

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

N-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline (PubChem CID 66785087) has the molecular formula C20H18F4N4 and a molecular weight of 390.38 g/mol. Its IUPAC name is N-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline.

Molecular Properties

Compound NameN-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline
PubChem CID66785087
Molecular FormulaC20H18F4N4
Molecular Weight390.38 g/mol
Exact Mass390.15
IUPAC NameN-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline
SMILESFc1cc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)ccc1NC1CC1
InChIInChI=1S/C20H18F4N4/c21-15-10-12(3-6-16(15)25-13-4-5-13)14-7-8-28-17(9-11-1-2-11)26-27-19(28)18(14)20(22,23)24/h3,6-8,10-11,13,25H,1-2,4-5,9H2
InChIKeyYWMQQNHTGSAUQY-UHFFFAOYSA-N
XLogP5.08
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.38
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline?
The IUPAC name of N-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline (CID 66785087) is N-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline.
What is the SMILES notation for N-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline?
The canonical SMILES for N-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline is Fc1cc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)ccc1NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline?
The InChIKey is YWMQQNHTGSAUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4/c21-15-10-12(3-6-16(15)25-13-4-5-13)14-7-8-28-17(9-11-1-2-11)26-27-19(28)18(14)20(22,23)24/h3,6-8,10-11,13,25H,1-2,4-5,9H2.
What are the key properties of N-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline?
N-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline has a molecular weight of 390.38 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[3-(cyclopropylmethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-2-fluoroaniline is sourced from PubChem (CID 66785087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).