4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C23H17FN8O — CID 90064195

IUPAC4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC1CN(c2ncnc3[nH]cc(C#N)c23)[C@@H]1c1nn2ccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H17FN8O/c1-13-11-30(21-17-14(9-25)10-26-20(17)27-12-28-21)18(13)22-29-31-8-7-16(24)19(31)23(33)32(22)15-5-3-2-4-6-15/h2-8,10,12-13,18H,11H2,1H3,(H,26,27,28)/t13?,18-/m0/s1
InChIKeyZUFVVPAYOHTLTK-UWBLVGDVSA-N
MW440.44 g/mol
LogP2.96
Rot. Bonds3

About 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 90064195) has the molecular formula C23H17FN8O and a molecular weight of 440.44 g/mol. Its IUPAC name is 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID90064195
Molecular FormulaC23H17FN8O
Molecular Weight440.44 g/mol
Exact Mass440.15
IUPAC Name4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCC1CN(c2ncnc3[nH]cc(C#N)c23)[C@@H]1c1nn2ccc(F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H17FN8O/c1-13-11-30(21-17-14(9-25)10-26-20(17)27-12-28-21)18(13)22-29-31-8-7-16(24)19(31)23(33)32(22)15-5-3-2-4-6-15/h2-8,10,12-13,18H,11H2,1H3,(H,26,27,28)/t13?,18-/m0/s1
InChIKeyZUFVVPAYOHTLTK-UWBLVGDVSA-N
XLogP2.96
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 90064195) is 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is CC1CN(c2ncnc3[nH]cc(C#N)c23)[C@@H]1c1nn2ccc(F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is ZUFVVPAYOHTLTK-UWBLVGDVSA-N. The full InChI is InChI=1S/C23H17FN8O/c1-13-11-30(21-17-14(9-25)10-26-20(17)27-12-28-21)18(13)22-29-31-8-7-16(24)19(31)23(33)32(22)15-5-3-2-4-6-15/h2-8,10,12-13,18H,11H2,1H3,(H,26,27,28)/t13?,18-/m0/s1.
What are the key properties of 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 440.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(5-fluoro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-3-methylazetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90064195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).