[4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone

C27H27FN6O2 — CID 70929684

IUPAC[4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1ccc(Nc2nc3c(-c4ccc(CN5CC[C@@H](F)C5)cc4)cccn3n2)cc1)N1CC(O)C1
InChIInChI=1S/C27H27FN6O2/c28-21-11-13-32(15-21)14-18-3-5-19(6-4-18)24-2-1-12-34-25(24)30-27(31-34)29-22-9-7-20(8-10-22)26(36)33-16-23(35)17-33/h1-10,12,21,23,35H,11,13-17H2,(H,29,31)/t21-/m1/s1
InChIKeyODGNTBZWNNOBBC-OAQYLSRUSA-N
MW486.55 g/mol
LogP3.50
Rot. Bonds6

About [4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone

[4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 70929684) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is [4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID70929684
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name[4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1ccc(Nc2nc3c(-c4ccc(CN5CC[C@@H](F)C5)cc4)cccn3n2)cc1)N1CC(O)C1
InChIInChI=1S/C27H27FN6O2/c28-21-11-13-32(15-21)14-18-3-5-19(6-4-18)24-2-1-12-34-25(24)30-27(31-34)29-22-9-7-20(8-10-22)26(36)33-16-23(35)17-33/h1-10,12,21,23,35H,11,13-17H2,(H,29,31)/t21-/m1/s1
InChIKeyODGNTBZWNNOBBC-OAQYLSRUSA-N
XLogP3.50
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (CID 70929684) is [4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone is O=C(c1ccc(Nc2nc3c(-c4ccc(CN5CC[C@@H](F)C5)cc4)cccn3n2)cc1)N1CC(O)C1.
What is the InChIKey of [4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is ODGNTBZWNNOBBC-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27FN6O2/c28-21-11-13-32(15-21)14-18-3-5-19(6-4-18)24-2-1-12-34-25(24)30-27(31-34)29-22-9-7-20(8-10-22)26(36)33-16-23(35)17-33/h1-10,12,21,23,35H,11,13-17H2,(H,29,31)/t21-/m1/s1.
What are the key properties of [4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
[4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 486.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[4-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 70929684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).