N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide

C26H26N4O2 — CID 134445691

IUPACN-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide
SMILESCCC(C)C(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NCc4ccccc4)cc23)c1
InChIInChI=1S/C26H26N4O2/c1-3-17(2)24(31)26(32)30-20-11-7-10-19(12-20)23-16-29-25-22(23)13-21(15-28-25)27-14-18-8-5-4-6-9-18/h4-13,15-17,27H,3,14H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyNAUGLAWNPWYXMT-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.40
Rot. Bonds8

About N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide

N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide (PubChem CID 134445691) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide.

Molecular Properties

Compound NameN-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide
PubChem CID134445691
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC NameN-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide
SMILESCCC(C)C(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NCc4ccccc4)cc23)c1
InChIInChI=1S/C26H26N4O2/c1-3-17(2)24(31)26(32)30-20-11-7-10-19(12-20)23-16-29-25-22(23)13-21(15-28-25)27-14-18-8-5-4-6-9-18/h4-13,15-17,27H,3,14H2,1-2H3,(H,28,29)(H,30,32)
InChIKeyNAUGLAWNPWYXMT-UHFFFAOYSA-N
XLogP5.40
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-[3-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide;silver
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2-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methylamino]pyridine-3-carboxylic acid
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N-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide?
The IUPAC name of N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide (CID 134445691) is N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide.
What is the SMILES notation for N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide?
The canonical SMILES for N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide is CCC(C)C(=O)C(=O)Nc1cccc(-c2c[nH]c3ncc(NCc4ccccc4)cc23)c1.
What is the InChIKey of N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide?
The InChIKey is NAUGLAWNPWYXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-3-17(2)24(31)26(32)30-20-11-7-10-19(12-20)23-16-29-25-22(23)13-21(15-28-25)27-14-18-8-5-4-6-9-18/h4-13,15-17,27H,3,14H2,1-2H3,(H,28,29)(H,30,32).
What are the key properties of N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide?
N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide has a molecular weight of 426.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(benzylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-methyl-2-oxopentanamide is sourced from PubChem (CID 134445691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).