methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate

C23H24BrF2N3O2 — CID 177301509

IUPACmethyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(C2CCN(C(C)c3cc4c(Br)ccnc4n3C)CC2)c(F)c1
InChIInChI=1S/C23H24BrF2N3O2/c1-13(20-12-16-17(24)4-7-27-22(16)28(20)2)29-8-5-14(6-9-29)21-18(25)10-15(11-19(21)26)23(30)31-3/h4,7,10-14H,5-6,8-9H2,1-3H3
InChIKeyBGEGMPDJLRKPDE-UHFFFAOYSA-N
MW492.36 g/mol
LogP5.34
Rot. Bonds4

About methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate

methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate (PubChem CID 177301509) has the molecular formula C23H24BrF2N3O2 and a molecular weight of 492.36 g/mol. Its IUPAC name is methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate
PubChem CID177301509
Molecular FormulaC23H24BrF2N3O2
Molecular Weight492.36 g/mol
Exact Mass491.10
IUPAC Namemethyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(C2CCN(C(C)c3cc4c(Br)ccnc4n3C)CC2)c(F)c1
InChIInChI=1S/C23H24BrF2N3O2/c1-13(20-12-16-17(24)4-7-27-22(16)28(20)2)29-8-5-14(6-9-29)21-18(25)10-15(11-19(21)26)23(30)31-3/h4,7,10-14H,5-6,8-9H2,1-3H3
InChIKeyBGEGMPDJLRKPDE-UHFFFAOYSA-N
XLogP5.34
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate?
The IUPAC name of methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate (CID 177301509) is methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate.
What is the SMILES notation for methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate?
The canonical SMILES for methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate is COC(=O)c1cc(F)c(C2CCN(C(C)c3cc4c(Br)ccnc4n3C)CC2)c(F)c1.
What is the InChIKey of methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate?
The InChIKey is BGEGMPDJLRKPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF2N3O2/c1-13(20-12-16-17(24)4-7-27-22(16)28(20)2)29-8-5-14(6-9-29)21-18(25)10-15(11-19(21)26)23(30)31-3/h4,7,10-14H,5-6,8-9H2,1-3H3.
What are the key properties of methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate?
methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate has a molecular weight of 492.36 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate is sourced from PubChem (CID 177301509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).