4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C24H19Cl2FN4O — CID 150090260

IUPAC4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCc1[nH]c2ncc(-c3cn(C)c(=O)c4[nH]ccc34)cc2c1C(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H19Cl2FN4O/c1-11(20-17(25)4-5-18(27)21(20)26)19-12(2)30-23-15(19)8-13(9-29-23)16-10-31(3)24(32)22-14(16)6-7-28-22/h4-11,28H,1-3H3,(H,29,30)
InChIKeyDTBMXAGELANLLF-UHFFFAOYSA-N
MW469.35 g/mol
LogP6.32
Rot. Bonds3

About 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 150090260) has the molecular formula C24H19Cl2FN4O and a molecular weight of 469.35 g/mol. Its IUPAC name is 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID150090260
Molecular FormulaC24H19Cl2FN4O
Molecular Weight469.35 g/mol
Exact Mass468.09
IUPAC Name4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCc1[nH]c2ncc(-c3cn(C)c(=O)c4[nH]ccc34)cc2c1C(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H19Cl2FN4O/c1-11(20-17(25)4-5-18(27)21(20)26)19-12(2)30-23-15(19)8-13(9-29-23)16-10-31(3)24(32)22-14(16)6-7-28-22/h4-11,28H,1-3H3,(H,29,30)
InChIKeyDTBMXAGELANLLF-UHFFFAOYSA-N
XLogP6.32
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 150090260) is 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is Cc1[nH]c2ncc(-c3cn(C)c(=O)c4[nH]ccc34)cc2c1C(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is DTBMXAGELANLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN4O/c1-11(20-17(25)4-5-18(27)21(20)26)19-12(2)30-23-15(19)8-13(9-29-23)16-10-31(3)24(32)22-14(16)6-7-28-22/h4-11,28H,1-3H3,(H,29,30).
What are the key properties of 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 469.35 g/mol, XLogP of 6.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 150090260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).