3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide

C25H21F4N5O2 — CID 166595669

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide
SMILESNc1nc2cc(-c3ccc(C4CC4)c(C(=O)NCC(F)(F)[C@H](O)c4ccc(F)cc4)c3F)ccn2n1
InChIInChI=1S/C25H21F4N5O2/c26-16-5-3-14(4-6-16)22(35)25(28,29)12-31-23(36)20-17(13-1-2-13)7-8-18(21(20)27)15-9-10-34-19(11-15)32-24(30)33-34/h3-11,13,22,35H,1-2,12H2,(H2,30,33)(H,31,36)/t22-/m1/s1
InChIKeyKNIULYCUWOGHSI-JOCHJYFZSA-N
MW499.47 g/mol
LogP4.23
Rot. Bonds7

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide (PubChem CID 166595669) has the molecular formula C25H21F4N5O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide
PubChem CID166595669
Molecular FormulaC25H21F4N5O2
Molecular Weight499.47 g/mol
Exact Mass499.16
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide
SMILESNc1nc2cc(-c3ccc(C4CC4)c(C(=O)NCC(F)(F)[C@H](O)c4ccc(F)cc4)c3F)ccn2n1
InChIInChI=1S/C25H21F4N5O2/c26-16-5-3-14(4-6-16)22(35)25(28,29)12-31-23(36)20-17(13-1-2-13)7-8-18(21(20)27)15-9-10-34-19(11-15)32-24(30)33-34/h3-11,13,22,35H,1-2,12H2,(H2,30,33)(H,31,36)/t22-/m1/s1
InChIKeyKNIULYCUWOGHSI-JOCHJYFZSA-N
XLogP4.23
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide (CID 166595669) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide is Nc1nc2cc(-c3ccc(C4CC4)c(C(=O)NCC(F)(F)[C@H](O)c4ccc(F)cc4)c3F)ccn2n1.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide?
The InChIKey is KNIULYCUWOGHSI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21F4N5O2/c26-16-5-3-14(4-6-16)22(35)25(28,29)12-31-23(36)20-17(13-1-2-13)7-8-18(21(20)27)15-9-10-34-19(11-15)32-24(30)33-34/h3-11,13,22,35H,1-2,12H2,(H2,30,33)(H,31,36)/t22-/m1/s1.
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide has a molecular weight of 499.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-cyclopropyl-N-[(3R)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluorobenzamide is sourced from PubChem (CID 166595669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).