1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile

C22H21BrCl2N4 — CID 67103779

IUPAC1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
SMILESCc1cc(N2CCC(C#N)CC2)c2c(C)c(C)n(-c3c(Cl)cc(Br)cc3Cl)c2n1
InChIInChI=1S/C22H21BrCl2N4/c1-12-8-19(28-6-4-15(11-26)5-7-28)20-13(2)14(3)29(22(20)27-12)21-17(24)9-16(23)10-18(21)25/h8-10,15H,4-7H2,1-3H3
InChIKeyZZNJPKDUHOQDBB-UHFFFAOYSA-N
MW492.25 g/mol
LogP6.76
Rot. Bonds2

About 1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile

1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile (PubChem CID 67103779) has the molecular formula C22H21BrCl2N4 and a molecular weight of 492.25 g/mol. Its IUPAC name is 1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
PubChem CID67103779
Molecular FormulaC22H21BrCl2N4
Molecular Weight492.25 g/mol
Exact Mass490.03
IUPAC Name1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
SMILESCc1cc(N2CCC(C#N)CC2)c2c(C)c(C)n(-c3c(Cl)cc(Br)cc3Cl)c2n1
InChIInChI=1S/C22H21BrCl2N4/c1-12-8-19(28-6-4-15(11-26)5-7-28)20-13(2)14(3)29(22(20)27-12)21-17(24)9-16(23)10-18(21)25/h8-10,15H,4-7H2,1-3H3
InChIKeyZZNJPKDUHOQDBB-UHFFFAOYSA-N
XLogP6.76
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.25
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile (CID 67103779) is 1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile is Cc1cc(N2CCC(C#N)CC2)c2c(C)c(C)n(-c3c(Cl)cc(Br)cc3Cl)c2n1.
What is the InChIKey of 1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
The InChIKey is ZZNJPKDUHOQDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrCl2N4/c1-12-8-19(28-6-4-15(11-26)5-7-28)20-13(2)14(3)29(22(20)27-12)21-17(24)9-16(23)10-18(21)25/h8-10,15H,4-7H2,1-3H3.
What are the key properties of 1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile has a molecular weight of 492.25 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2,6-dichlorophenyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 67103779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).