(3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone

C25H23F3N8O — CID 166951025

IUPAC(3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone
SMILESCn1c(C(=O)N2CC(F)C2)cc2c1CN(c1ncc(F)c(Nc3ccc(-c4cn[nH]c4)cc3F)n1)CC2
InChIInChI=1S/C25H23F3N8O/c1-34-21(24(37)36-11-17(26)12-36)7-15-4-5-35(13-22(15)34)25-29-10-19(28)23(33-25)32-20-3-2-14(6-18(20)27)16-8-30-31-9-16/h2-3,6-10,17H,4-5,11-13H2,1H3,(H,30,31)(H,29,32,33)
InChIKeySOFLNLFFWNLHAI-UHFFFAOYSA-N
MW508.51 g/mol
LogP3.58
Rot. Bonds5

About (3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone

(3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone (PubChem CID 166951025) has the molecular formula C25H23F3N8O and a molecular weight of 508.51 g/mol. Its IUPAC name is (3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone.

Molecular Properties

Compound Name(3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone
PubChem CID166951025
Molecular FormulaC25H23F3N8O
Molecular Weight508.51 g/mol
Exact Mass508.19
IUPAC Name(3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone
SMILESCn1c(C(=O)N2CC(F)C2)cc2c1CN(c1ncc(F)c(Nc3ccc(-c4cn[nH]c4)cc3F)n1)CC2
InChIInChI=1S/C25H23F3N8O/c1-34-21(24(37)36-11-17(26)12-36)7-15-4-5-35(13-22(15)34)25-29-10-19(28)23(33-25)32-20-3-2-14(6-18(20)27)16-8-30-31-9-16/h2-3,6-10,17H,4-5,11-13H2,1H3,(H,30,31)(H,29,32,33)
InChIKeySOFLNLFFWNLHAI-UHFFFAOYSA-N
XLogP3.58
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone?
The IUPAC name of (3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone (CID 166951025) is (3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone.
What is the SMILES notation for (3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone?
The canonical SMILES for (3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone is Cn1c(C(=O)N2CC(F)C2)cc2c1CN(c1ncc(F)c(Nc3ccc(-c4cn[nH]c4)cc3F)n1)CC2.
What is the InChIKey of (3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone?
The InChIKey is SOFLNLFFWNLHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N8O/c1-34-21(24(37)36-11-17(26)12-36)7-15-4-5-35(13-22(15)34)25-29-10-19(28)23(33-25)32-20-3-2-14(6-18(20)27)16-8-30-31-9-16/h2-3,6-10,17H,4-5,11-13H2,1H3,(H,30,31)(H,29,32,33).
What are the key properties of (3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone?
(3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone has a molecular weight of 508.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoroazetidin-1-yl)-[6-[5-fluoro-4-[2-fluoro-4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]methanone is sourced from PubChem (CID 166951025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).