(1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile

C18H15N5OS — CID 69050480

IUPAC(1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESCn1cc(-c2cn(S)c3ncc(C4=C[C@H]5O[C@@H]4CC5C#N)cc23)cn1
InChIInChI=1S/C18H15N5OS/c1-22-8-12(7-21-22)15-9-23(25)18-14(15)2-11(6-20-18)13-4-16-10(5-19)3-17(13)24-16/h2,4,6-10,16-17,25H,3H2,1H3/t10?,16-,17-/m1/s1
InChIKeyIGIDUQXYRHLANC-LNWQKJIFSA-N
MW349.42 g/mol
LogP2.82
Rot. Bonds2

About (1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile

(1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile (PubChem CID 69050480) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is (1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile.

Molecular Properties

Compound Name(1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
PubChem CID69050480
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name(1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
SMILESCn1cc(-c2cn(S)c3ncc(C4=C[C@H]5O[C@@H]4CC5C#N)cc23)cn1
InChIInChI=1S/C18H15N5OS/c1-22-8-12(7-21-22)15-9-23(25)18-14(15)2-11(6-20-18)13-4-16-10(5-19)3-17(13)24-16/h2,4,6-10,16-17,25H,3H2,1H3/t10?,16-,17-/m1/s1
InChIKeyIGIDUQXYRHLANC-LNWQKJIFSA-N
XLogP2.82
TPSA68.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The IUPAC name of (1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile (CID 69050480) is (1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile.
What is the SMILES notation for (1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The canonical SMILES for (1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile is Cn1cc(-c2cn(S)c3ncc(C4=C[C@H]5O[C@@H]4CC5C#N)cc23)cn1.
What is the InChIKey of (1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
The InChIKey is IGIDUQXYRHLANC-LNWQKJIFSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-22-8-12(7-21-22)15-9-23(25)18-14(15)2-11(6-20-18)13-4-16-10(5-19)3-17(13)24-16/h2,4,6-10,16-17,25H,3H2,1H3/t10?,16-,17-/m1/s1.
What are the key properties of (1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile?
(1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile has a molecular weight of 349.42 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-[3-(1-methylpyrazol-4-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-5-yl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile is sourced from PubChem (CID 69050480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).