(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

C24H19ClN8O2S — CID 118446112

IUPAC(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
SMILESC[S@@](=O)c1c[nH]c2ncnc(N3C[C@@H](C#N)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C24H19ClN8O2S/c1-36(35)18-11-27-21-19(18)23(29-13-28-21)31-12-14(10-26)9-17(31)22-30-32-8-7-16(25)20(32)24(34)33(22)15-5-3-2-4-6-15/h2-8,11,13-14,17H,9,12H2,1H3,(H,27,28,29)/t14-,17+,36-/m1/s1
InChIKeyFUPUEJXVWNLOSK-FYFXXLBISA-N
MW518.99 g/mol
LogP3.24
Rot. Bonds4

About (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

(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 (PubChem CID 118446112) has the molecular formula C24H19ClN8O2S and a molecular weight of 518.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118446112
Molecular FormulaC24H19ClN8O2S
Molecular Weight518.99 g/mol
Exact Mass518.10
IUPAC Name(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
SMILESC[S@@](=O)c1c[nH]c2ncnc(N3C[C@@H](C#N)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12
InChIInChI=1S/C24H19ClN8O2S/c1-36(35)18-11-27-21-19(18)23(29-13-28-21)31-12-14(10-26)9-17(31)22-30-32-8-7-16(25)20(32)24(34)33(22)15-5-3-2-4-6-15/h2-8,11,13-14,17H,9,12H2,1H3,(H,27,28,29)/t14-,17+,36-/m1/s1
InChIKeyFUPUEJXVWNLOSK-FYFXXLBISA-N
XLogP3.24
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.99
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[S@@](=O)c1c[nH]c2ncnc(N3C[C@@H](C#N)C[C@H]3c3nn4ccc(Cl)c4c(=O)n3-c3ccccc3)c12.
What is the InChIKey of (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?
The InChIKey is FUPUEJXVWNLOSK-FYFXXLBISA-N. The full InChI is InChI=1S/C24H19ClN8O2S/c1-36(35)18-11-27-21-19(18)23(29-13-28-21)31-12-14(10-26)9-17(31)22-30-32-8-7-16(25)20(32)24(34)33(22)15-5-3-2-4-6-15/h2-8,11,13-14,17H,9,12H2,1H3,(H,27,28,29)/t14-,17+,36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 518.99 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118446112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).