(8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile

C19H17N5O — CID 163843770

IUPAC(8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile
SMILESCn1cc(-c2c[nH]c3ncc(C4=CC5OCC(C4)[C@@H]5C#N)cc23)cn1
InChIInChI=1S/C19H17N5O/c1-24-9-14(7-23-24)17-8-22-19-15(17)3-12(6-21-19)11-2-13-10-25-18(4-11)16(13)5-20/h3-4,6-9,13,16,18H,2,10H2,1H3,(H,21,22)/t13?,16-,18?/m0/s1
InChIKeyOOHXSMUMFPTTJD-MNQCNDSGSA-N
MW331.38 g/mol
LogP2.91
Rot. Bonds2

About (8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile

(8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile (PubChem CID 163843770) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is (8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile.

Molecular Properties

Compound Name(8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile
PubChem CID163843770
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name(8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile
SMILESCn1cc(-c2c[nH]c3ncc(C4=CC5OCC(C4)[C@@H]5C#N)cc23)cn1
InChIInChI=1S/C19H17N5O/c1-24-9-14(7-23-24)17-8-22-19-15(17)3-12(6-21-19)11-2-13-10-25-18(4-11)16(13)5-20/h3-4,6-9,13,16,18H,2,10H2,1H3,(H,21,22)/t13?,16-,18?/m0/s1
InChIKeyOOHXSMUMFPTTJD-MNQCNDSGSA-N
XLogP2.91
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile with MolForge

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Related Compounds

5-(cyclopenten-1-yl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 59238861
5-(4-ethenylcyclohexyl)-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 147382339
5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 155794913
3-(1-methylpyrazol-4-yl)-5-(4-pyrrolidin-1-ylcyclohexyl)-1H-pyrrolo[2,3-b]pyridine
CID 25024002
3-(1-methylpyrazol-4-yl)-5-(1,2,3-trimethylpyrrolidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 143731803
2-methyl-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-azatricyclo[3.3.0.03,7]octan-4-ol
CID 163534518
N-[2-methoxy-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]benzenesulfonamide
CID 156782659
2-[methoxy(phenyl)methyl]-5-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3,4-oxadiazole
CID 135981818
5-[4-(4-methyl-1,4-diazepan-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 25024004
3-(1-methylpyrazol-4-yl)-5-[(E)-1-(2,2,3-trimethylcyclopropyl)but-1-enyl]-1H-pyrrolo[2,3-b]pyridine
CID 70295130
7-chloro-2-[(1S)-1-cyclopropylethyl]-5-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3H-isoindol-1-one
CID 162652570
2-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetohydrazide
CID 59320322

Frequently Asked Questions

What is the IUPAC name of (8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile?
The IUPAC name of (8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile (CID 163843770) is (8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile.
What is the SMILES notation for (8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile?
The canonical SMILES for (8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile is Cn1cc(-c2c[nH]c3ncc(C4=CC5OCC(C4)[C@@H]5C#N)cc23)cn1.
What is the InChIKey of (8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile?
The InChIKey is OOHXSMUMFPTTJD-MNQCNDSGSA-N. The full InChI is InChI=1S/C19H17N5O/c1-24-9-14(7-23-24)17-8-22-19-15(17)3-12(6-21-19)11-2-13-10-25-18(4-11)16(13)5-20/h3-4,6-9,13,16,18H,2,10H2,1H3,(H,21,22)/t13?,16-,18?/m0/s1.
What are the key properties of (8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile?
(8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile has a molecular weight of 331.38 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-oxabicyclo[3.2.1]oct-3-ene-8-carbonitrile is sourced from PubChem (CID 163843770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).