2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

C24H26F3N5O3 — CID 137048266

IUPAC2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCOC1CCN(c2ncc3c(O)n(Cc4ccc5c(c4)CCN(C(=O)C(F)(F)F)CC5)cc3n2)C1
InChIInChI=1S/C24H26F3N5O3/c1-35-18-6-9-31(13-18)23-28-11-19-20(29-23)14-32(21(19)33)12-15-2-3-16-4-7-30(8-5-17(16)10-15)22(34)24(25,26)27/h2-3,10-11,14,18,33H,4-9,12-13H2,1H3
InChIKeyHUYGWADOEKBLRJ-UHFFFAOYSA-N
MW489.50 g/mol
LogP2.90
Rot. Bonds4

About 2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone

2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (PubChem CID 137048266) has the molecular formula C24H26F3N5O3 and a molecular weight of 489.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
PubChem CID137048266
Molecular FormulaC24H26F3N5O3
Molecular Weight489.50 g/mol
Exact Mass489.20
IUPAC Name2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
SMILESCOC1CCN(c2ncc3c(O)n(Cc4ccc5c(c4)CCN(C(=O)C(F)(F)F)CC5)cc3n2)C1
InChIInChI=1S/C24H26F3N5O3/c1-35-18-6-9-31(13-18)23-28-11-19-20(29-23)14-32(21(19)33)12-15-2-3-16-4-7-30(8-5-17(16)10-15)22(34)24(25,26)27/h2-3,10-11,14,18,33H,4-9,12-13H2,1H3
InChIKeyHUYGWADOEKBLRJ-UHFFFAOYSA-N
XLogP2.90
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone (CID 137048266) is 2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is COC1CCN(c2ncc3c(O)n(Cc4ccc5c(c4)CCN(C(=O)C(F)(F)F)CC5)cc3n2)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
The InChIKey is HUYGWADOEKBLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3/c1-35-18-6-9-31(13-18)23-28-11-19-20(29-23)14-32(21(19)33)12-15-2-3-16-4-7-30(8-5-17(16)10-15)22(34)24(25,26)27/h2-3,10-11,14,18,33H,4-9,12-13H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone?
2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone has a molecular weight of 489.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[7-[[5-hydroxy-2-(3-methoxypyrrolidin-1-yl)pyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone is sourced from PubChem (CID 137048266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).