[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate

C20H20N4O2 — CID 25012787

IUPAC[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1ccc(-c2cnc3[nH]cc(C#N)c3c2)cc1
InChIInChI=1S/C20H20N4O2/c1-20(2,3)24-19(25)26-12-13-4-6-14(7-5-13)15-8-17-16(9-21)11-23-18(17)22-10-15/h4-8,10-11H,12H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyAQPUKZPSKMYRQE-UHFFFAOYSA-N
MW348.41 g/mol
LogP4.13
Rot. Bonds3

About [4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate

[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate (PubChem CID 25012787) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is [4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate
PubChem CID25012787
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCc1ccc(-c2cnc3[nH]cc(C#N)c3c2)cc1
InChIInChI=1S/C20H20N4O2/c1-20(2,3)24-19(25)26-12-13-4-6-14(7-5-13)15-8-17-16(9-21)11-23-18(17)22-10-15/h4-8,10-11H,12H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyAQPUKZPSKMYRQE-UHFFFAOYSA-N
XLogP4.13
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate?
The IUPAC name of [4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate (CID 25012787) is [4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCc1ccc(-c2cnc3[nH]cc(C#N)c3c2)cc1.
What is the InChIKey of [4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate?
The InChIKey is AQPUKZPSKMYRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-20(2,3)24-19(25)26-12-13-4-6-14(7-5-13)15-8-17-16(9-21)11-23-18(17)22-10-15/h4-8,10-11H,12H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of [4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate?
[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate has a molecular weight of 348.41 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 25012787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).