(3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile

C20H18N6O — CID 130345379

IUPAC(3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](C(=O)N2CCc3cc(-c4cccc5[nH]ncc45)cnc32)C1
InChIInChI=1S/C20H18N6O/c21-12-25-6-4-14(11-25)20(27)26-7-5-13-8-15(9-22-19(13)26)16-2-1-3-18-17(16)10-23-24-18/h1-3,8-10,14H,4-7,11H2,(H,23,24)/t14-/m1/s1
InChIKeyQRNIGONTAKPRMU-CQSZACIVSA-N
MW358.41 g/mol
LogP2.32
Rot. Bonds2

About (3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile

(3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile (PubChem CID 130345379) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is (3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile
PubChem CID130345379
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name(3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile
SMILESN#CN1CC[C@@H](C(=O)N2CCc3cc(-c4cccc5[nH]ncc45)cnc32)C1
InChIInChI=1S/C20H18N6O/c21-12-25-6-4-14(11-25)20(27)26-7-5-13-8-15(9-22-19(13)26)16-2-1-3-18-17(16)10-23-24-18/h1-3,8-10,14H,4-7,11H2,(H,23,24)/t14-/m1/s1
InChIKeyQRNIGONTAKPRMU-CQSZACIVSA-N
XLogP2.32
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile (CID 130345379) is (3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile is N#CN1CC[C@@H](C(=O)N2CCc3cc(-c4cccc5[nH]ncc45)cnc32)C1.
What is the InChIKey of (3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile?
The InChIKey is QRNIGONTAKPRMU-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N6O/c21-12-25-6-4-14(11-25)20(27)26-7-5-13-8-15(9-22-19(13)26)16-2-1-3-18-17(16)10-23-24-18/h1-3,8-10,14H,4-7,11H2,(H,23,24)/t14-/m1/s1.
What are the key properties of (3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile?
(3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile has a molecular weight of 358.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(1H-indazol-4-yl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carbonyl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130345379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).