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

C24H17N5O — CID 122421636

IUPACN-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C24H17N5O/c1-2-4-22(30)29-17-6-3-5-15(11-17)16-12-20-21(14-28-24(20)27-13-16)18-7-9-25-23-19(18)8-10-26-23/h3,5-14H,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyDWHQIGWSGQLCOU-UHFFFAOYSA-N
MW391.43 g/mol
LogP4.74
Rot. Bonds3

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

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 122421636) has the molecular formula C24H17N5O and a molecular weight of 391.43 g/mol. Its IUPAC name is 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 NameN-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
PubChem CID122421636
Molecular FormulaC24H17N5O
Molecular Weight391.43 g/mol
Exact Mass391.14
IUPAC NameN-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C24H17N5O/c1-2-4-22(30)29-17-6-3-5-15(11-17)16-12-20-21(14-28-24(20)27-13-16)18-7-9-25-23-19(18)8-10-26-23/h3,5-14H,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyDWHQIGWSGQLCOU-UHFFFAOYSA-N
XLogP4.74
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 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 N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide (CID 122421636) is 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 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 N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide is CC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1.
What is the InChIKey of 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 DWHQIGWSGQLCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O/c1-2-4-22(30)29-17-6-3-5-15(11-17)16-12-20-21(14-28-24(20)27-13-16)18-7-9-25-23-19(18)8-10-26-23/h3,5-14H,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide?
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 391.43 g/mol, XLogP of 4.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 122421636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).