1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile

C22H20BrF3N4 — CID 11691447

IUPAC1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
SMILESCc1cc(N2CCC(C#N)CC2)c2c(C)cn(-c3ccc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C22H20BrF3N4/c1-13-12-30(18-4-3-16(10-17(18)23)22(24,25)26)21-20(13)19(9-14(2)28-21)29-7-5-15(11-27)6-8-29/h3-4,9-10,12,15H,5-8H2,1-2H3
InChIKeyGWWYMRBDNHGASK-UHFFFAOYSA-N
MW477.33 g/mol
LogP6.16
Rot. Bonds2

About 1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile

1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile (PubChem CID 11691447) has the molecular formula C22H20BrF3N4 and a molecular weight of 477.33 g/mol. Its IUPAC name is 1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
PubChem CID11691447
Molecular FormulaC22H20BrF3N4
Molecular Weight477.33 g/mol
Exact Mass476.08
IUPAC Name1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
SMILESCc1cc(N2CCC(C#N)CC2)c2c(C)cn(-c3ccc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C22H20BrF3N4/c1-13-12-30(18-4-3-16(10-17(18)23)22(24,25)26)21-20(13)19(9-14(2)28-21)29-7-5-15(11-27)6-8-29/h3-4,9-10,12,15H,5-8H2,1-2H3
InChIKeyGWWYMRBDNHGASK-UHFFFAOYSA-N
XLogP6.16
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.33
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
The IUPAC name of 1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile (CID 11691447) is 1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile is Cc1cc(N2CCC(C#N)CC2)c2c(C)cn(-c3ccc(C(F)(F)F)cc3Br)c2n1.
What is the InChIKey of 1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
The InChIKey is GWWYMRBDNHGASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N4/c1-13-12-30(18-4-3-16(10-17(18)23)22(24,25)26)21-20(13)19(9-14(2)28-21)29-7-5-15(11-27)6-8-29/h3-4,9-10,12,15H,5-8H2,1-2H3.
What are the key properties of 1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile?
1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile has a molecular weight of 477.33 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-bromo-4-(trifluoromethyl)phenyl]-3,6-dimethylpyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 11691447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).