1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide

C25H21N5O2 — CID 67007572

IUPAC1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
SMILESCC(C)(C#N)c1cccc(NC(=O)c2cccc(C(=O)Nc3cnc4[nH]ccc4c3)c2)c1
InChIInChI=1S/C25H21N5O2/c1-25(2,15-26)19-7-4-8-20(13-19)29-23(31)17-5-3-6-18(11-17)24(32)30-21-12-16-9-10-27-22(16)28-14-21/h3-14H,1-2H3,(H,27,28)(H,29,31)(H,30,32)
InChIKeyZUTDJQVTUIRAAG-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.87
Rot. Bonds5

About 1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide

1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide (PubChem CID 67007572) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
PubChem CID67007572
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Name1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
SMILESCC(C)(C#N)c1cccc(NC(=O)c2cccc(C(=O)Nc3cnc4[nH]ccc4c3)c2)c1
InChIInChI=1S/C25H21N5O2/c1-25(2,15-26)19-7-4-8-20(13-19)29-23(31)17-5-3-6-18(11-17)24(32)30-21-12-16-9-10-27-22(16)28-14-21/h3-14H,1-2H3,(H,27,28)(H,29,31)(H,30,32)
InChIKeyZUTDJQVTUIRAAG-UHFFFAOYSA-N
XLogP4.87
TPSA110.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 24812016
4-fluoro-3-[(1H-pyrrolo[2,3-b]pyridin-5-ylamino)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 162361903
1-N-(6-phenoxy-3-pyridinyl)-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 67006872
N-[3-(2-cyanopropan-2-yl)phenyl]-4-methyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]benzamide
CID 135218375
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839
3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide
CID 123994512
N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86655392
4-tert-butyl-2-methyl-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 70931081
2-chloro-5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(3-methoxy-1H-pyrazolo[5,4-b]pyridin-5-yl)benzamide
CID 71456645
2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoic acid
CID 67007623
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide
CID 57387077
tert-butyl 2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-5-ylcarbamoyl)benzoate
CID 68919681

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide (CID 67007572) is 1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide is CC(C)(C#N)c1cccc(NC(=O)c2cccc(C(=O)Nc3cnc4[nH]ccc4c3)c2)c1.
What is the InChIKey of 1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide?
The InChIKey is ZUTDJQVTUIRAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-25(2,15-26)19-7-4-8-20(13-19)29-23(31)17-5-3-6-18(11-17)24(32)30-21-12-16-9-10-27-22(16)28-14-21/h3-14H,1-2H3,(H,27,28)(H,29,31)(H,30,32).
What are the key properties of 1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide?
1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide has a molecular weight of 423.48 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 67007572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).