2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile

C22H21Br2ClN4 — CID 67103802

IUPAC2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile
SMILESCc1cc(N2CCC(CC#N)CC2)c2c(C)cn(-c3c(Br)cc(Cl)cc3Br)c2n1
InChIInChI=1S/C22H21Br2ClN4/c1-13-12-29(21-17(23)10-16(25)11-18(21)24)22-20(13)19(9-14(2)27-22)28-7-4-15(3-6-26)5-8-28/h9-12,15H,3-5,7-8H2,1-2H3
InChIKeyZANWUZAUHJLZKX-UHFFFAOYSA-N
MW536.70 g/mol
LogP6.95
Rot. Bonds3

About 2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile

2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile (PubChem CID 67103802) has the molecular formula C22H21Br2ClN4 and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile
PubChem CID67103802
Molecular FormulaC22H21Br2ClN4
Molecular Weight536.70 g/mol
Exact Mass533.98
IUPAC Name2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile
SMILESCc1cc(N2CCC(CC#N)CC2)c2c(C)cn(-c3c(Br)cc(Cl)cc3Br)c2n1
InChIInChI=1S/C22H21Br2ClN4/c1-13-12-29(21-17(23)10-16(25)11-18(21)24)22-20(13)19(9-14(2)27-22)28-7-4-15(3-6-26)5-8-28/h9-12,15H,3-5,7-8H2,1-2H3
InChIKeyZANWUZAUHJLZKX-UHFFFAOYSA-N
XLogP6.95
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Bromo-4-isopropyl-phenyl)-4-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
CID 10644018
1-(2-Bromo-4-isopropylphenyl)-6-chloro-4-methyl-7-azaindole
CID 10666432
1-(2-Bromo-4-isopropylphenyl)-6-chloro-3-cyano-4-methyl-7-azaindole
CID 10739049
1-(2-Bromo-4-isopropyl-phenyl)-4-chloro-6-methyl-1H-pyrrolo[2,3-b]pyridine
CID 10832559
5-Chloro-2-[7-methyl-5-(1-propyl-butyl)-4,5-dihydro-3H-1,5,8-triaza-acenaphthylen-1-yl]-benzonitrile
CID 11166658
2-(5-Butyl-7-methyl-4,5-dihydro-3H-1,5,8-triaza-acenaphthylen-1-yl)-5-chloro-benzonitrile
CID 11175998
5-Chloro-2-[5-(1-ethyl-propyl)-7-methyl-4,5-dihydro-3H-1,5,8-triaza-acenaphthylen-1-yl]-benzonitrile
CID 11222685
5-Chloro-2-(7,10-dimethyl-2,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-2-yl)benzonitrile
CID 11404495
1-[(2-Bromo-6-chlorophenyl)methyl]-3-(5-cyclopropylpyrimidin-2-yl)pyrrolo[2,3-b]pyridine
CID 172467697
1-(4-Chlorophenyl)-4,6-dimethylpyrrolo[2,3-b]pyridine-3-carbonitrile
CID 317319
1-[1-[2-Bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
CID 11691447
4-Chloro-7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrolo[2,3-d]pyrimidine
CID 12069468

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile (CID 67103802) is 2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile is Cc1cc(N2CCC(CC#N)CC2)c2c(C)cn(-c3c(Br)cc(Cl)cc3Br)c2n1.
What is the InChIKey of 2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile?
The InChIKey is ZANWUZAUHJLZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2ClN4/c1-13-12-29(21-17(23)10-16(25)11-18(21)24)22-20(13)19(9-14(2)27-22)28-7-4-15(3-6-26)5-8-28/h9-12,15H,3-5,7-8H2,1-2H3.
What are the key properties of 2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile?
2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile has a molecular weight of 536.70 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(2,6-dibromo-4-chlorophenyl)-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 67103802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).