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

C28H28F2N6O2 — CID 90971901

IUPAC[4-[[8-[4-[(4,4-difluoropiperidin-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(CN5CCC(F)(F)CC5)cc4)cccn3n2)cc1)N1CC(O)C1
InChIInChI=1S/C28H28F2N6O2/c29-28(30)11-14-34(15-12-28)16-19-3-5-20(6-4-19)24-2-1-13-36-25(24)32-27(33-36)31-22-9-7-21(8-10-22)26(38)35-17-23(37)18-35/h1-10,13,23,37H,11-12,14-18H2,(H,31,33)
InChIKeySMDXNGCVDQLSKW-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.19
Rot. Bonds6

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

[4-[[8-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 90971901) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is [4-[[8-[4-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID90971901
Molecular FormulaC28H28F2N6O2
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Name[4-[[8-[4-[(4,4-difluoropiperidin-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(CN5CCC(F)(F)CC5)cc4)cccn3n2)cc1)N1CC(O)C1
InChIInChI=1S/C28H28F2N6O2/c29-28(30)11-14-34(15-12-28)16-19-3-5-20(6-4-19)24-2-1-13-36-25(24)32-27(33-36)31-22-9-7-21(8-10-22)26(38)35-17-23(37)18-35/h1-10,13,23,37H,11-12,14-18H2,(H,31,33)
InChIKeySMDXNGCVDQLSKW-UHFFFAOYSA-N
XLogP4.19
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[8-[4-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (CID 90971901) is [4-[[8-[4-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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-[(4,4-difluoropiperidin-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(CN5CCC(F)(F)CC5)cc4)cccn3n2)cc1)N1CC(O)C1.
What is the InChIKey of [4-[[8-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is SMDXNGCVDQLSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c29-28(30)11-14-34(15-12-28)16-19-3-5-20(6-4-19)24-2-1-13-36-25(24)32-27(33-36)31-22-9-7-21(8-10-22)26(38)35-17-23(37)18-35/h1-10,13,23,37H,11-12,14-18H2,(H,31,33).
What are the key properties of [4-[[8-[4-[(4,4-difluoropiperidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
[4-[[8-[4-[(4,4-difluoropiperidin-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 518.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[4-[(4,4-difluoropiperidin-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 90971901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).