4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C21H16F2N8O — CID 134136130

IUPAC4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CC(F)(F)C[C@H]1c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16F2N8O/c22-21(23)9-16(29(11-21)18-14(10-24)17(25)26-12-27-18)19-28-30-8-4-7-15(30)20(32)31(19)13-5-2-1-3-6-13/h1-8,12,16H,9,11H2,(H2,25,26,27)/t16-/m0/s1
InChIKeyGNILGFUJOZHSPR-INIZCTEOSA-N
MW434.41 g/mol
LogP2.32
Rot. Bonds3

About 4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile

4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 134136130) has the molecular formula C21H16F2N8O and a molecular weight of 434.41 g/mol. Its IUPAC name is 4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID134136130
Molecular FormulaC21H16F2N8O
Molecular Weight434.41 g/mol
Exact Mass434.14
IUPAC Name4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CC(F)(F)C[C@H]1c1nn2cccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H16F2N8O/c22-21(23)9-16(29(11-21)18-14(10-24)17(25)26-12-27-18)19-28-30-8-4-7-15(30)20(32)31(19)13-5-2-1-3-6-13/h1-8,12,16H,9,11H2,(H2,25,26,27)/t16-/m0/s1
InChIKeyGNILGFUJOZHSPR-INIZCTEOSA-N
XLogP2.32
TPSA118.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 134136130) is 4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1N1CC(F)(F)C[C@H]1c1nn2cccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is GNILGFUJOZHSPR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H16F2N8O/c22-21(23)9-16(29(11-21)18-14(10-24)17(25)26-12-27-18)19-28-30-8-4-7-15(30)20(32)31(19)13-5-2-1-3-6-13/h1-8,12,16H,9,11H2,(H2,25,26,27)/t16-/m0/s1.
What are the key properties of 4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 434.41 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(2S)-4,4-difluoro-2-(4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 134136130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).