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

C24H22F3N5O2 — CID 166595968

IUPAC3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NC[C@@H](F)[C@@](C)(O)c1ccc(F)cc1
InChIInChI=1S/C24H22F3N5O2/c1-13-3-8-17(14-9-10-32-19(11-14)30-23(28)31-32)21(27)20(13)22(33)29-12-18(26)24(2,34)15-4-6-16(25)7-5-15/h3-11,18,34H,12H2,1-2H3,(H2,28,31)(H,29,33)/t18-,24+/m1/s1
InChIKeyXZBGRGYKTKCJDO-KOSHJBKYSA-N
MW469.47 g/mol
LogP3.54
Rot. Bonds6

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

3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide (PubChem CID 166595968) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide.

Molecular Properties

Compound Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide
PubChem CID166595968
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide
SMILESCc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NC[C@@H](F)[C@@](C)(O)c1ccc(F)cc1
InChIInChI=1S/C24H22F3N5O2/c1-13-3-8-17(14-9-10-32-19(11-14)30-23(28)31-32)21(27)20(13)22(33)29-12-18(26)24(2,34)15-4-6-16(25)7-5-15/h3-11,18,34H,12H2,1-2H3,(H2,28,31)(H,29,33)/t18-,24+/m1/s1
InChIKeyXZBGRGYKTKCJDO-KOSHJBKYSA-N
XLogP3.54
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide 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)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide?
The IUPAC name of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide (CID 166595968) is 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide.
What is the SMILES notation for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide?
The canonical SMILES for 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide is Cc1ccc(-c2ccn3nc(N)nc3c2)c(F)c1C(=O)NC[C@@H](F)[C@@](C)(O)c1ccc(F)cc1.
What is the InChIKey of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide?
The InChIKey is XZBGRGYKTKCJDO-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-13-3-8-17(14-9-10-32-19(11-14)30-23(28)31-32)21(27)20(13)22(33)29-12-18(26)24(2,34)15-4-6-16(25)7-5-15/h3-11,18,34H,12H2,1-2H3,(H2,28,31)(H,29,33)/t18-,24+/m1/s1.
What are the key properties of 3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide?
3-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide has a molecular weight of 469.47 g/mol, XLogP of 3.54, 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)-2-fluoro-N-[(2R,3S)-2-fluoro-3-(4-fluorophenyl)-3-hydroxybutyl]-6-methylbenzamide is sourced from PubChem (CID 166595968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).