3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide

C24H21F4N5O3 — CID 166596144

IUPAC3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
SMILESCOc1c(-c2ccc(C)c(C(=O)NCC(F)(F)[C@@H](O)c3ccc(F)cc3)c2F)ccn2nc(N)nc12
InChIInChI=1S/C24H21F4N5O3/c1-12-3-8-15(16-9-10-33-21(19(16)36-2)31-23(29)32-33)18(26)17(12)22(35)30-11-24(27,28)20(34)13-4-6-14(25)7-5-13/h3-10,20,34H,11H2,1-2H3,(H2,29,32)(H,30,35)/t20-/m0/s1
InChIKeyXYVQOYARHKRTFN-FQEVSTJZSA-N
MW503.46 g/mol
LogP3.67
Rot. Bonds7

About 3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide

3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide (PubChem CID 166596144) has the molecular formula C24H21F4N5O3 and a molecular weight of 503.46 g/mol. Its IUPAC name is 3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide.

Molecular Properties

Compound Name3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
PubChem CID166596144
Molecular FormulaC24H21F4N5O3
Molecular Weight503.46 g/mol
Exact Mass503.16
IUPAC Name3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide
SMILESCOc1c(-c2ccc(C)c(C(=O)NCC(F)(F)[C@@H](O)c3ccc(F)cc3)c2F)ccn2nc(N)nc12
InChIInChI=1S/C24H21F4N5O3/c1-12-3-8-15(16-9-10-33-21(19(16)36-2)31-23(29)32-33)18(26)17(12)22(35)30-11-24(27,28)20(34)13-4-6-14(25)7-5-13/h3-10,20,34H,11H2,1-2H3,(H2,29,32)(H,30,35)/t20-/m0/s1
InChIKeyXYVQOYARHKRTFN-FQEVSTJZSA-N
XLogP3.67
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide?
The IUPAC name of 3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide (CID 166596144) is 3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide.
What is the SMILES notation for 3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide?
The canonical SMILES for 3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide is COc1c(-c2ccc(C)c(C(=O)NCC(F)(F)[C@@H](O)c3ccc(F)cc3)c2F)ccn2nc(N)nc12.
What is the InChIKey of 3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide?
The InChIKey is XYVQOYARHKRTFN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21F4N5O3/c1-12-3-8-15(16-9-10-33-21(19(16)36-2)31-23(29)32-33)18(26)17(12)22(35)30-11-24(27,28)20(34)13-4-6-14(25)7-5-13/h3-10,20,34H,11H2,1-2H3,(H2,29,32)(H,30,35)/t20-/m0/s1.
What are the key properties of 3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide?
3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide has a molecular weight of 503.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-2-fluoro-6-methylbenzamide is sourced from PubChem (CID 166596144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).