[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone

C26H23Cl2FN4O — CID 77273371

IUPAC[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone
SMILESCC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCNCC4)cc3)cc12
InChIInChI=1S/C26H23Cl2FN4O/c1-15(23-21(27)6-7-22(29)24(23)28)20-14-32-25-19(20)12-18(13-31-25)16-2-4-17(5-3-16)26(34)33-10-8-30-9-11-33/h2-7,12-15,30H,8-11H2,1H3,(H,31,32)
InChIKeyWZUOMIRVPRQOES-UHFFFAOYSA-N
MW497.40 g/mol
LogP5.87
Rot. Bonds4

About [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone

[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone (PubChem CID 77273371) has the molecular formula C26H23Cl2FN4O and a molecular weight of 497.40 g/mol. Its IUPAC name is [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone
PubChem CID77273371
Molecular FormulaC26H23Cl2FN4O
Molecular Weight497.40 g/mol
Exact Mass496.12
IUPAC Name[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone
SMILESCC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCNCC4)cc3)cc12
InChIInChI=1S/C26H23Cl2FN4O/c1-15(23-21(27)6-7-22(29)24(23)28)20-14-32-25-19(20)12-18(13-31-25)16-2-4-17(5-3-16)26(34)33-10-8-30-9-11-33/h2-7,12-15,30H,8-11H2,1H3,(H,31,32)
InChIKeyWZUOMIRVPRQOES-UHFFFAOYSA-N
XLogP5.87
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 55.87
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]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone (CID 77273371) is [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone is CC(c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3ccc(C(=O)N4CCNCC4)cc3)cc12.
What is the InChIKey of [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is WZUOMIRVPRQOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O/c1-15(23-21(27)6-7-22(29)24(23)28)20-14-32-25-19(20)12-18(13-31-25)16-2-4-17(5-3-16)26(34)33-10-8-30-9-11-33/h2-7,12-15,30H,8-11H2,1H3,(H,31,32).
What are the key properties of [4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone?
[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 497.40 g/mol, XLogP of 5.87, 4 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]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 77273371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).