5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

C26H24ClN5O2 — CID 162658024

IUPAC5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cnc2[nH]ccc2c1)N1CC2CC1CN2Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H24ClN5O2/c27-19-4-6-23(7-5-19)34-24-3-1-2-17(10-24)14-31-15-22-12-21(31)16-32(22)26(33)30-20-11-18-8-9-28-25(18)29-13-20/h1-11,13,21-22H,12,14-16H2,(H,28,29)(H,30,33)
InChIKeyCKCPMJYMONJJJM-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.50
Rot. Bonds5

About 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide

5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 162658024) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID162658024
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1cnc2[nH]ccc2c1)N1CC2CC1CN2Cc1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H24ClN5O2/c27-19-4-6-23(7-5-19)34-24-3-1-2-17(10-24)14-31-15-22-12-21(31)16-32(22)26(33)30-20-11-18-8-9-28-25(18)29-13-20/h1-11,13,21-22H,12,14-16H2,(H,28,29)(H,30,33)
InChIKeyCKCPMJYMONJJJM-UHFFFAOYSA-N
XLogP5.50
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide (CID 162658024) is 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1cnc2[nH]ccc2c1)N1CC2CC1CN2Cc1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is CKCPMJYMONJJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c27-19-4-6-23(7-5-19)34-24-3-1-2-17(10-24)14-31-15-22-12-21(31)16-32(22)26(33)30-20-11-18-8-9-28-25(18)29-13-20/h1-11,13,21-22H,12,14-16H2,(H,28,29)(H,30,33).
What are the key properties of 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide?
5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 473.96 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 162658024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).