methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate

C22H20BrF2N3O2 — CID 177301493

IUPACmethyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)c(F)c1
InChIInChI=1S/C22H20BrF2N3O2/c1-27-15(11-16-17(23)3-6-26-21(16)27)12-28-7-4-13(5-8-28)20-18(24)9-14(10-19(20)25)22(29)30-2/h3-4,6,9-11H,5,7-8,12H2,1-2H3
InChIKeyKXRSUGHHASEPMV-UHFFFAOYSA-N
MW476.32 g/mol
LogP4.69
Rot. Bonds4

About methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate

methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate (PubChem CID 177301493) has the molecular formula C22H20BrF2N3O2 and a molecular weight of 476.32 g/mol. Its IUPAC name is methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate
PubChem CID177301493
Molecular FormulaC22H20BrF2N3O2
Molecular Weight476.32 g/mol
Exact Mass475.07
IUPAC Namemethyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)c(F)c1
InChIInChI=1S/C22H20BrF2N3O2/c1-27-15(11-16-17(23)3-6-26-21(16)27)12-28-7-4-13(5-8-28)20-18(24)9-14(10-19(20)25)22(29)30-2/h3-4,6,9-11H,5,7-8,12H2,1-2H3
InChIKeyKXRSUGHHASEPMV-UHFFFAOYSA-N
XLogP4.69
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate with MolForge

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Related Compounds

methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate
CID 177301013
2-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyrimidine-5-carboxamide
CID 177301228
6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-N,N-bis(trideuteriomethyl)pyridazine-3-carboxamide
CID 177301383
ethane;methyl 4-[1-[(E)-3-(4-bromo-2-methyl-3-pyridinyl)-2-methylprop-2-enyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-dimethylbenzoate
CID 177353434
4-[1-[[4-(6-aminopyridazin-3-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-chloro-5-fluoro-N,N-dimethylbenzamide
CID 177353796
4-[1-[[4-(4-amino-3-methyl-2-oxopyridin-1-ium-1-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]-3-fluoro-N,N,5-trimethylbenzamide
CID 177353237
methyl 4-[1-[1-(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidin-4-yl]-3,5-difluorobenzoate
CID 177301509
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148265
3-methoxy-N,N-dimethyl-4-[1-[[1-methyl-4-[2-methyl-3-(methylamino)-3H-pyridazin-6-yl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177353907
N,N-dimethyl-4-[1-[[1-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
CID 177300731
4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]piperidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 177301535
N,N-dimethyl-6-[1-[[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carboxamide
CID 177301235

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate?
The IUPAC name of methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate (CID 177301493) is methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate.
What is the SMILES notation for methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate?
The canonical SMILES for methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate is COC(=O)c1cc(F)c(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)c(F)c1.
What is the InChIKey of methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate?
The InChIKey is KXRSUGHHASEPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF2N3O2/c1-27-15(11-16-17(23)3-6-26-21(16)27)12-28-7-4-13(5-8-28)20-18(24)9-14(10-19(20)25)22(29)30-2/h3-4,6,9-11H,5,7-8,12H2,1-2H3.
What are the key properties of methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate?
methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate has a molecular weight of 476.32 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-3,5-difluorobenzoate is sourced from PubChem (CID 177301493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).