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

C28H29FN6O2 — CID 70929686

IUPAC[4-[[8-[4-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCC1(F)CCN(Cc2ccc(-c3cccn4nc(Nc5ccc(C(=O)N6CC(O)C6)cc5)nc34)cc2)C1
InChIInChI=1S/C28H29FN6O2/c1-28(29)12-14-33(18-28)15-19-4-6-20(7-5-19)24-3-2-13-35-25(24)31-27(32-35)30-22-10-8-21(9-11-22)26(37)34-16-23(36)17-34/h2-11,13,23,36H,12,14-18H2,1H3,(H,30,32)
InChIKeyAKAMIZWHJMWZHA-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.89
Rot. Bonds6

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

[4-[[8-[4-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 70929686) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is [4-[[8-[4-[(3-fluoro-3-methylpyrrolidin-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-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID70929686
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name[4-[[8-[4-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESCC1(F)CCN(Cc2ccc(-c3cccn4nc(Nc5ccc(C(=O)N6CC(O)C6)cc5)nc34)cc2)C1
InChIInChI=1S/C28H29FN6O2/c1-28(29)12-14-33(18-28)15-19-4-6-20(7-5-19)24-3-2-13-35-25(24)31-27(32-35)30-22-10-8-21(9-11-22)26(37)34-16-23(36)17-34/h2-11,13,23,36H,12,14-18H2,1H3,(H,30,32)
InChIKeyAKAMIZWHJMWZHA-UHFFFAOYSA-N
XLogP3.89
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[[8-[4-[(3-fluoro-3-methylpyrrolidin-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-[(3-fluoro-3-methylpyrrolidin-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-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone (CID 70929686) is [4-[[8-[4-[(3-fluoro-3-methylpyrrolidin-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-[(3-fluoro-3-methylpyrrolidin-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-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone is CC1(F)CCN(Cc2ccc(-c3cccn4nc(Nc5ccc(C(=O)N6CC(O)C6)cc5)nc34)cc2)C1.
What is the InChIKey of [4-[[8-[4-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is AKAMIZWHJMWZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-28(29)12-14-33(18-28)15-19-4-6-20(7-5-19)24-3-2-13-35-25(24)31-27(32-35)30-22-10-8-21(9-11-22)26(37)34-16-23(36)17-34/h2-11,13,23,36H,12,14-18H2,1H3,(H,30,32).
What are the key properties of [4-[[8-[4-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-(3-hydroxyazetidin-1-yl)methanone?
[4-[[8-[4-[(3-fluoro-3-methylpyrrolidin-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 500.58 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[8-[4-[(3-fluoro-3-methylpyrrolidin-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 70929686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).