N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide

C26H26ClN5O — CID 53251592

IUPACN-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1
InChIInChI=1S/C26H26ClN5O/c1-17(33)30-20-5-3-4-19(16-20)23-24-22(27)10-11-29-26(24)31(2)25(23)18-6-8-21(9-7-18)32-14-12-28-13-15-32/h3-11,16,28H,12-15H2,1-2H3,(H,30,33)
InChIKeyQOTNJAYIHGWISR-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.93
Rot. Bonds4

About N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide

N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide (PubChem CID 53251592) has the molecular formula C26H26ClN5O and a molecular weight of 459.98 g/mol. Its IUPAC name is N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
PubChem CID53251592
Molecular FormulaC26H26ClN5O
Molecular Weight459.98 g/mol
Exact Mass459.18
IUPAC NameN-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1
InChIInChI=1S/C26H26ClN5O/c1-17(33)30-20-5-3-4-19(16-20)23-24-22(27)10-11-29-26(24)31(2)25(23)18-6-8-21(9-7-18)32-14-12-28-13-15-32/h3-11,16,28H,12-15H2,1-2H3,(H,30,33)
InChIKeyQOTNJAYIHGWISR-UHFFFAOYSA-N
XLogP4.93
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-phenylbenzamide
CID 53250311
3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methylbenzamide
CID 53250166
3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 67257542
N-[(1-aminocyclopentyl)methyl]-3-[4-chloro-1-methyl-2-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 67259275
4-chloro-N-[[4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]methyl]-3-(4-methylthiophen-2-yl)-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-1-amine
CID 123400233
4-chloro-9-phenyl-6-(4-piperazin-1-ylphenyl)pyrido[2,3-b]indole
CID 118012227
N-(3-acetylphenyl)-4-piperazin-1-ylbenzamide
CID 174533104
N-[4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-7-yl]acetamide;N-[4-[6-(4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-7-yl]acetamide
CID 158576099
1-ethyl-3-[3-[7-(4-piperazin-1-ylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]urea;molecular hydrogen
CID 143706851
N-(5-piperazin-1-yl-3-pyridinyl)acetamide;dihydrochloride
CID 154825632
N-[3-(4-chloro-7-phenylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]acetamide
CID 138555560
N-[3-(4-methyl-2-pyridinyl)phenyl]acetamide
CID 143373898

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide?
The IUPAC name of N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide (CID 53251592) is N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCNCC4)cc3)n(C)c3nccc(Cl)c23)c1.
What is the InChIKey of N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide?
The InChIKey is QOTNJAYIHGWISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O/c1-17(33)30-20-5-3-4-19(16-20)23-24-22(27)10-11-29-26(24)31(2)25(23)18-6-8-21(9-7-18)32-14-12-28-13-15-32/h3-11,16,28H,12-15H2,1-2H3,(H,30,33).
What are the key properties of N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide?
N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide has a molecular weight of 459.98 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]phenyl]acetamide is sourced from PubChem (CID 53251592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).