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

C22H23BrN4O2 — CID 177301290

IUPACmethyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)c(C)c1
InChIInChI=1S/C22H23BrN4O2/c1-14-10-16(22(28)29-3)12-25-20(14)15-5-8-27(9-6-15)13-17-11-18-19(23)4-7-24-21(18)26(17)2/h4-5,7,10-12H,6,8-9,13H2,1-3H3
InChIKeyBVZYDPVSDBSHBF-UHFFFAOYSA-N
MW455.36 g/mol
LogP4.12
Rot. Bonds4

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

methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate (PubChem CID 177301290) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate
PubChem CID177301290
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC Namemethyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)c(C)c1
InChIInChI=1S/C22H23BrN4O2/c1-14-10-16(22(28)29-3)12-25-20(14)15-5-8-27(9-6-15)13-17-11-18-19(23)4-7-24-21(18)26(17)2/h4-5,7,10-12H,6,8-9,13H2,1-3H3
InChIKeyBVZYDPVSDBSHBF-UHFFFAOYSA-N
XLogP4.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate (CID 177301290) is methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate is COC(=O)c1cnc(C2=CCN(Cc3cc4c(Br)ccnc4n3C)CC2)c(C)c1.
What is the InChIKey of methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate?
The InChIKey is BVZYDPVSDBSHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c1-14-10-16(22(28)29-3)12-25-20(14)15-5-8-27(9-6-15)13-17-11-18-19(23)4-7-24-21(18)26(17)2/h4-5,7,10-12H,6,8-9,13H2,1-3H3.
What are the key properties of methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate?
methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate has a molecular weight of 455.36 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[(4-bromo-1-methylpyrrolo[2,3-b]pyridin-2-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-5-methylpyridine-3-carboxylate is sourced from PubChem (CID 177301290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).