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

C26H23N5O — CID 145127938

IUPACethane;N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
SMILESCC.CC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C24H17N5O.C2H6/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;1-2/h3,5-14H,1H3,(H,25,26)(H,27,28)(H,29,30);1-2H3
InChIKeyYYRNCFUHBWISCN-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.76
Rot. Bonds3

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

ethane;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 145127938) has the molecular formula C26H23N5O and a molecular weight of 421.50 g/mol. Its IUPAC name is ethane;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 Nameethane;N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
PubChem CID145127938
Molecular FormulaC26H23N5O
Molecular Weight421.50 g/mol
Exact Mass421.19
IUPAC Nameethane;N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide
SMILESCC.CC#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1
InChIInChI=1S/C24H17N5O.C2H6/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;1-2/h3,5-14H,1H3,(H,25,26)(H,27,28)(H,29,30);1-2H3
InChIKeyYYRNCFUHBWISCN-UHFFFAOYSA-N
XLogP5.76
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

5-(1H-pyrrolo(2,3-b)pyridin-3-ylmethyl)-N-((4-(trifluoromethyl)phenyl)methyl)pyridin-2-amine
CID 11545419
Stk16-IN-1
CID 58525066
Pyrrolopyrimidine, 13h
CID 11996315
Pyrrolopyrimidine, 13a
CID 11996316
Pyrrolopyrimidine, 13c
CID 11996779
1'-Methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[indoline-3,4'-piperidine]
CID 24971382
Urmc-099
CID 54764565
3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
CID 60155996
N-[3-(6-Cyano-9h-Pyrrolo[2,3-B:5,4-C']dipyridin-3-Yl)phenyl]acetamide
CID 68346820
1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 76332060
6-(2-{3-(Aminomethyl)-5-[2-(1h-Pyrrolo[2,3-B]pyridin-6-Yl)ethyl]phenyl}ethyl)-4-Methylpyridin-2-Amine
CID 86346622
2-((4,6-Dimethylpyridin-2-yl)amino)-N-(2-(2-methyl-1H-indol-3-yl)ethyl)pyrimidine-5-carboxamide
CID 145996528

Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide (CID 145127938) is ethane;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 ethane;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 ethane;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#CC(=O)Nc1cccc(-c2cnc3[nH]cc(-c4ccnc5[nH]ccc45)c3c2)c1.
What is the InChIKey of ethane;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 YYRNCFUHBWISCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N5O.C2H6/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;1-2/h3,5-14H,1H3,(H,25,26)(H,27,28)(H,29,30);1-2H3.
What are the key properties of ethane;N-[3-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-ynamide?
ethane;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 421.50 g/mol, XLogP of 5.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 145127938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).