3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide

C23H19ClF3N5O3 — CID 166595764

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide
SMILESCOc1ccc([C@@H](O)C(F)(F)CNC(=O)c2c(Cl)ccc(-c3ccn4nc(N)nc4c3)c2F)cc1
InChIInChI=1S/C23H19ClF3N5O3/c1-35-14-4-2-12(3-5-14)20(33)23(26,27)11-29-21(34)18-16(24)7-6-15(19(18)25)13-8-9-32-17(10-13)30-22(28)31-32/h2-10,20,33H,11H2,1H3,(H2,28,31)(H,29,34)/t20-/m1/s1
InChIKeyGVNGLGMOHLFLJG-HXUWFJFHSA-N
MW505.88 g/mol
LogP3.88
Rot. Bonds7

About 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide (PubChem CID 166595764) has the molecular formula C23H19ClF3N5O3 and a molecular weight of 505.88 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide
PubChem CID166595764
Molecular FormulaC23H19ClF3N5O3
Molecular Weight505.88 g/mol
Exact Mass505.11
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide
SMILESCOc1ccc([C@@H](O)C(F)(F)CNC(=O)c2c(Cl)ccc(-c3ccn4nc(N)nc4c3)c2F)cc1
InChIInChI=1S/C23H19ClF3N5O3/c1-35-14-4-2-12(3-5-14)20(33)23(26,27)11-29-21(34)18-16(24)7-6-15(19(18)25)13-8-9-32-17(10-13)30-22(28)31-32/h2-10,20,33H,11H2,1H3,(H2,28,31)(H,29,34)/t20-/m1/s1
InChIKeyGVNGLGMOHLFLJG-HXUWFJFHSA-N
XLogP3.88
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.88
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-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-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide (CID 166595764) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide is COc1ccc([C@@H](O)C(F)(F)CNC(=O)c2c(Cl)ccc(-c3ccn4nc(N)nc4c3)c2F)cc1.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide?
The InChIKey is GVNGLGMOHLFLJG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19ClF3N5O3/c1-35-14-4-2-12(3-5-14)20(33)23(26,27)11-29-21(34)18-16(24)7-6-15(19(18)25)13-8-9-32-17(10-13)30-22(28)31-32/h2-10,20,33H,11H2,1H3,(H2,28,31)(H,29,34)/t20-/m1/s1.
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-6-chloro-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide has a molecular weight of 505.88 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-N-[(3R)-2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propyl]-2-fluorobenzamide is sourced from PubChem (CID 166595764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).