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

C24H22ClFN4O — CID 53250006

IUPAC4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol
SMILESCn1c(-c2ccc(N3CCNCC3)cc2)c(-c2ccc(O)c(F)c2)c2c(Cl)ccnc21
InChIInChI=1S/C24H22ClFN4O/c1-29-23(15-2-5-17(6-3-15)30-12-10-27-11-13-30)21(16-4-7-20(31)19(26)14-16)22-18(25)8-9-28-24(22)29/h2-9,14,27,31H,10-13H2,1H3
InChIKeyHXKDWXPSVNRARL-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.82
Rot. Bonds3

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

4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol (PubChem CID 53250006) has the molecular formula C24H22ClFN4O and a molecular weight of 436.92 g/mol. Its IUPAC name is 4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol.

Molecular Properties

Compound Name4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol
PubChem CID53250006
Molecular FormulaC24H22ClFN4O
Molecular Weight436.92 g/mol
Exact Mass436.15
IUPAC Name4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol
SMILESCn1c(-c2ccc(N3CCNCC3)cc2)c(-c2ccc(O)c(F)c2)c2c(Cl)ccnc21
InChIInChI=1S/C24H22ClFN4O/c1-29-23(15-2-5-17(6-3-15)30-12-10-27-11-13-30)21(16-4-7-20(31)19(26)14-16)22-18(25)8-9-28-24(22)29/h2-9,14,27,31H,10-13H2,1H3
InChIKeyHXKDWXPSVNRARL-UHFFFAOYSA-N
XLogP4.82
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.82
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol?
The IUPAC name of 4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol (CID 53250006) is 4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol.
What is the SMILES notation for 4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol?
The canonical SMILES for 4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol is Cn1c(-c2ccc(N3CCNCC3)cc2)c(-c2ccc(O)c(F)c2)c2c(Cl)ccnc21.
What is the InChIKey of 4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol?
The InChIKey is HXKDWXPSVNRARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN4O/c1-29-23(15-2-5-17(6-3-15)30-12-10-27-11-13-30)21(16-4-7-20(31)19(26)14-16)22-18(25)8-9-28-24(22)29/h2-9,14,27,31H,10-13H2,1H3.
What are the key properties of 4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol?
4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol has a molecular weight of 436.92 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorophenol is sourced from PubChem (CID 53250006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).