3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide

C23H19ClF3N5O2 — CID 163265650

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide
SMILESC[C@](O)(c1ccc(F)cc1)[C@H](F)CNC(=O)c1c(Cl)ccc(-c2ccn3nc(N)nc3c2)c1F
InChIInChI=1S/C23H19ClF3N5O2/c1-23(34,13-2-4-14(25)5-3-13)17(26)11-29-21(33)19-16(24)7-6-15(20(19)27)12-8-9-32-18(10-12)30-22(28)31-32/h2-10,17,34H,11H2,1H3,(H2,28,31)(H,29,33)/t17-,23+/m1/s1
InChIKeyMVFLEIABXLOCKI-HXOBKFHXSA-N
MW489.89 g/mol
LogP3.89
Rot. Bonds6

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide (PubChem CID 163265650) has the molecular formula C23H19ClF3N5O2 and a molecular weight of 489.89 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide
PubChem CID163265650
Molecular FormulaC23H19ClF3N5O2
Molecular Weight489.89 g/mol
Exact Mass489.12
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide
SMILESC[C@](O)(c1ccc(F)cc1)[C@H](F)CNC(=O)c1c(Cl)ccc(-c2ccn3nc(N)nc3c2)c1F
InChIInChI=1S/C23H19ClF3N5O2/c1-23(34,13-2-4-14(25)5-3-13)17(26)11-29-21(33)19-16(24)7-6-15(20(19)27)12-8-9-32-18(10-12)30-22(28)31-32/h2-10,17,34H,11H2,1H3,(H2,28,31)(H,29,33)/t17-,23+/m1/s1
InChIKeyMVFLEIABXLOCKI-HXOBKFHXSA-N
XLogP3.89
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.89
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide 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-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide (CID 163265650) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide is C[C@](O)(c1ccc(F)cc1)[C@H](F)CNC(=O)c1c(Cl)ccc(-c2ccn3nc(N)nc3c2)c1F.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide?
The InChIKey is MVFLEIABXLOCKI-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H19ClF3N5O2/c1-23(34,13-2-4-14(25)5-3-13)17(26)11-29-21(33)19-16(24)7-6-15(20(19)27)12-8-9-32-18(10-12)30-22(28)31-32/h2-10,17,34H,11H2,1H3,(H2,28,31)(H,29,33)/t17-,23+/m1/s1.
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide has a molecular weight of 489.89 g/mol, XLogP of 3.89, 6 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-chloro-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]benzamide is sourced from PubChem (CID 163265650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).