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

C24H17N5O2 — CID 122421751

IUPAC4-hydroxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
SMILESO=C(C#CCO)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C24H17N5O2/c30-10-2-5-22(31)29-17-4-1-3-15(11-17)16-12-20-21(14-28-24(20)27-13-16)18-6-8-25-23-19(18)7-9-26-23/h1,3-4,6-9,11-14,30H,10H2,(H,25,26)(H,27,28)(H,29,31)
InChIKeyLKXSIXGEKQKQOY-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.71
Rot. Bonds3

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

4-hydroxy-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 122421751) has the molecular formula C24H17N5O2 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-hydroxy-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-hydroxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
PubChem CID122421751
Molecular FormulaC24H17N5O2
Molecular Weight407.43 g/mol
Exact Mass407.14
IUPAC Name4-hydroxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
SMILESO=C(C#CCO)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C24H17N5O2/c30-10-2-5-22(31)29-17-4-1-3-15(11-17)16-12-20-21(14-28-24(20)27-13-16)18-6-8-25-23-19(18)7-9-26-23/h1,3-4,6-9,11-14,30H,10H2,(H,25,26)(H,27,28)(H,29,31)
InChIKeyLKXSIXGEKQKQOY-UHFFFAOYSA-N
XLogP3.71
TPSA106.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.71
H-Bond Donors ≤ 54
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-hydroxy-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-hydroxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide (CID 122421751) is 4-hydroxy-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-hydroxy-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-hydroxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide is O=C(C#CCO)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1.
What is the InChIKey of 4-hydroxy-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 LKXSIXGEKQKQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O2/c30-10-2-5-22(31)29-17-4-1-3-15(11-17)16-12-20-21(14-28-24(20)27-13-16)18-6-8-25-23-19(18)7-9-26-23/h1,3-4,6-9,11-14,30H,10H2,(H,25,26)(H,27,28)(H,29,31).
What are the key properties of 4-hydroxy-N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide?
4-hydroxy-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 407.43 g/mol, XLogP of 3.71, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-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 122421751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).