5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile

C25H21ClFN5 — CID 53252055

IUPAC5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
SMILESCn1c(-c2ccc(N3CCNCC3)cc2)c(-c2ccc(F)c(C#N)c2)c2c(Cl)ccnc21
InChIInChI=1S/C25H21ClFN5/c1-31-24(16-2-5-19(6-3-16)32-12-10-29-11-13-32)22(23-20(26)8-9-30-25(23)31)17-4-7-21(27)18(14-17)15-28/h2-9,14,29H,10-13H2,1H3
InChIKeyLGDJHFPWYCNHSB-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.98
Rot. Bonds3

About 5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile

5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile (PubChem CID 53252055) has the molecular formula C25H21ClFN5 and a molecular weight of 445.93 g/mol. Its IUPAC name is 5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
PubChem CID53252055
Molecular FormulaC25H21ClFN5
Molecular Weight445.93 g/mol
Exact Mass445.15
IUPAC Name5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile
SMILESCn1c(-c2ccc(N3CCNCC3)cc2)c(-c2ccc(F)c(C#N)c2)c2c(Cl)ccnc21
InChIInChI=1S/C25H21ClFN5/c1-31-24(16-2-5-19(6-3-16)32-12-10-29-11-13-32)22(23-20(26)8-9-30-25(23)31)17-4-7-21(27)18(14-17)15-28/h2-9,14,29H,10-13H2,1H3
InChIKeyLGDJHFPWYCNHSB-UHFFFAOYSA-N
XLogP4.98
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.98
H-Bond Donors ≤ 51
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 5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile (CID 53252055) is 5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile is Cn1c(-c2ccc(N3CCNCC3)cc2)c(-c2ccc(F)c(C#N)c2)c2c(Cl)ccnc21.
What is the InChIKey of 5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile?
The InChIKey is LGDJHFPWYCNHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5/c1-31-24(16-2-5-19(6-3-16)32-12-10-29-11-13-32)22(23-20(26)8-9-30-25(23)31)17-4-7-21(27)18(14-17)15-28/h2-9,14,29H,10-13H2,1H3.
What are the key properties of 5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile?
5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile has a molecular weight of 445.93 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 53252055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).