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

C26H26F2N8O — CID 170117184

IUPAC[6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc3c(n2C)CN(c2ncc(F)c(Nc4ccc(-c5cn[nH]c5F)cc4)n2)CC3)C1
InChIInChI=1S/C26H26F2N8O/c1-15-12-36(13-15)25(37)21-9-17-7-8-35(14-22(17)34(21)2)26-29-11-20(27)24(32-26)31-18-5-3-16(4-6-18)19-10-30-33-23(19)28/h3-6,9-11,15H,7-8,12-14H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyKRQHEULUNBPZGO-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.88
Rot. Bonds5

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

[6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone (PubChem CID 170117184) has the molecular formula C26H26F2N8O and a molecular weight of 504.55 g/mol. Its IUPAC name is [6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone
PubChem CID170117184
Molecular FormulaC26H26F2N8O
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name[6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone
SMILESCC1CN(C(=O)c2cc3c(n2C)CN(c2ncc(F)c(Nc4ccc(-c5cn[nH]c5F)cc4)n2)CC3)C1
InChIInChI=1S/C26H26F2N8O/c1-15-12-36(13-15)25(37)21-9-17-7-8-35(14-22(17)34(21)2)26-29-11-20(27)24(32-26)31-18-5-3-16(4-6-18)19-10-30-33-23(19)28/h3-6,9-11,15H,7-8,12-14H2,1-2H3,(H,30,33)(H,29,31,32)
InChIKeyKRQHEULUNBPZGO-UHFFFAOYSA-N
XLogP3.88
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone?
The IUPAC name of [6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone (CID 170117184) is [6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone.
What is the SMILES notation for [6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone?
The canonical SMILES for [6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone is CC1CN(C(=O)c2cc3c(n2C)CN(c2ncc(F)c(Nc4ccc(-c5cn[nH]c5F)cc4)n2)CC3)C1.
What is the InChIKey of [6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone?
The InChIKey is KRQHEULUNBPZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O/c1-15-12-36(13-15)25(37)21-9-17-7-8-35(14-22(17)34(21)2)26-29-11-20(27)24(32-26)31-18-5-3-16(4-6-18)19-10-30-33-23(19)28/h3-6,9-11,15H,7-8,12-14H2,1-2H3,(H,30,33)(H,29,31,32).
What are the key properties of [6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone?
[6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone has a molecular weight of 504.55 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-fluoro-4-[4-(5-fluoro-1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3-methylazetidin-1-yl)methanone is sourced from PubChem (CID 170117184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).