5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C22H16ClF2N7O — CID 73051652

IUPAC5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CC(F)(F)CN2c2ncnc3[nH]ccc23)n1-c1ccccc1
InChIInChI=1S/C22H16ClF2N7O/c23-15-7-9-31-17(15)21(33)32(13-4-2-1-3-5-13)20(29-31)16-10-22(24,25)11-30(16)19-14-6-8-26-18(14)27-12-28-19/h1-9,12,16H,10-11H2,(H,26,27,28)/t16-/m0/s1
InChIKeyYHLORSKLFRSCMB-INIZCTEOSA-N
MW467.87 g/mol
LogP4.00
Rot. Bonds3

About 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 73051652) has the molecular formula C22H16ClF2N7O and a molecular weight of 467.87 g/mol. Its IUPAC name is 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID73051652
Molecular FormulaC22H16ClF2N7O
Molecular Weight467.87 g/mol
Exact Mass467.11
IUPAC Name5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CC(F)(F)CN2c2ncnc3[nH]ccc23)n1-c1ccccc1
InChIInChI=1S/C22H16ClF2N7O/c23-15-7-9-31-17(15)21(33)32(13-4-2-1-3-5-13)20(29-31)16-10-22(24,25)11-30(16)19-14-6-8-26-18(14)27-12-28-19/h1-9,12,16H,10-11H2,(H,26,27,28)/t16-/m0/s1
InChIKeyYHLORSKLFRSCMB-INIZCTEOSA-N
XLogP4.00
TPSA84.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.87
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Related Compounds

5-chloro-3-phenyl-2-[(2S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 159839590
5-chloro-2-[(2S)-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051817
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051810
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 159317819
2-[(2S)-1-(6-amino-5-chloropyrimidin-4-yl)pyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 73051650
2-[(2S,4S)-1-(5-acetyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-fluoropyrrolidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445983
5-chloro-3-phenyl-2-[(6S)-5-(7H-purin-6-yl)-5-azaspiro[2.3]hexan-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 158128843
4-[(2S)-2-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-1-yl]-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294801
5-chloro-2-[(2S)-1-[5-(3-methoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]azetidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445994
5-chloro-2-[(2S)-1-[5-[(E)-N-hydroxy-C-methylcarbonimidoyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136961338
(3S,5S)-5-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)-1-[5-[(R)-methylsulfinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-3-carbonitrile
CID 118446112
2-[(2S)-1-(2-amino-5-chloropyrimidin-4-yl)azetidin-2-yl]-5-chloro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one;sulfane
CID 162159225

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 73051652) is 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2nc([C@@H]2CC(F)(F)CN2c2ncnc3[nH]ccc23)n1-c1ccccc1.
What is the InChIKey of 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is YHLORSKLFRSCMB-INIZCTEOSA-N. The full InChI is InChI=1S/C22H16ClF2N7O/c23-15-7-9-31-17(15)21(33)32(13-4-2-1-3-5-13)20(29-31)16-10-22(24,25)11-30(16)19-14-6-8-26-18(14)27-12-28-19/h1-9,12,16H,10-11H2,(H,26,27,28)/t16-/m0/s1.
What are the key properties of 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 467.87 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2S)-4,4-difluoro-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 73051652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).