4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide

C25H19N5O2 — CID 122421604

IUPAC4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
SMILESCOCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C25H19N5O2/c1-32-11-3-6-23(31)30-18-5-2-4-16(12-18)17-13-21-22(15-29-25(21)28-14-17)19-7-9-26-24-20(19)8-10-27-24/h2,4-5,7-10,12-15H,11H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyFZCJADNSMYYINT-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.36
Rot. Bonds4

About 4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide

4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide (PubChem CID 122421604) has the molecular formula C25H19N5O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide.

Molecular Properties

Compound Name4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
PubChem CID122421604
Molecular FormulaC25H19N5O2
Molecular Weight421.46 g/mol
Exact Mass421.15
IUPAC Name4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
SMILESCOCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C25H19N5O2/c1-32-11-3-6-23(31)30-18-5-2-4-16(12-18)17-13-21-22(15-29-25(21)28-14-17)19-7-9-26-24-20(19)8-10-27-24/h2,4-5,7-10,12-15H,11H2,1H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyFZCJADNSMYYINT-UHFFFAOYSA-N
XLogP4.36
TPSA95.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide?
The IUPAC name of 4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide (CID 122421604) is 4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide.
What is the SMILES notation for 4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide?
The canonical SMILES for 4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide is COCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1.
What is the InChIKey of 4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide?
The InChIKey is FZCJADNSMYYINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O2/c1-32-11-3-6-23(31)30-18-5-2-4-16(12-18)17-13-21-22(15-29-25(21)28-14-17)19-7-9-26-24-20(19)8-10-27-24/h2,4-5,7-10,12-15H,11H2,1H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide?
4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide has a molecular weight of 421.46 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide is sourced from PubChem (CID 122421604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).