1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile

C22H21BrF3N5 — CID 10458359

IUPAC1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile
SMILESCc1nc(N2CCCC(C#N)C2)c2c(C)c(C)n(-c3ccc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C22H21BrF3N5/c1-12-13(2)31(18-7-6-16(9-17(18)23)22(24,25)26)21-19(12)20(28-14(3)29-21)30-8-4-5-15(10-27)11-30/h6-7,9,15H,4-5,8,11H2,1-3H3
InChIKeyATLOZHCVWGCMKJ-UHFFFAOYSA-N
MW492.34 g/mol
LogP5.87
Rot. Bonds2

About 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile

1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile (PubChem CID 10458359) has the molecular formula C22H21BrF3N5 and a molecular weight of 492.34 g/mol. Its IUPAC name is 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile
PubChem CID10458359
Molecular FormulaC22H21BrF3N5
Molecular Weight492.34 g/mol
Exact Mass491.09
IUPAC Name1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile
SMILESCc1nc(N2CCCC(C#N)C2)c2c(C)c(C)n(-c3ccc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C22H21BrF3N5/c1-12-13(2)31(18-7-6-16(9-17(18)23)22(24,25)26)21-19(12)20(28-14(3)29-21)30-8-4-5-15(10-27)11-30/h6-7,9,15H,4-5,8,11H2,1-3H3
InChIKeyATLOZHCVWGCMKJ-UHFFFAOYSA-N
XLogP5.87
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.34
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile?
The IUPAC name of 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile (CID 10458359) is 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile is Cc1nc(N2CCCC(C#N)C2)c2c(C)c(C)n(-c3ccc(C(F)(F)F)cc3Br)c2n1.
What is the InChIKey of 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile?
The InChIKey is ATLOZHCVWGCMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF3N5/c1-12-13(2)31(18-7-6-16(9-17(18)23)22(24,25)26)21-19(12)20(28-14(3)29-21)30-8-4-5-15(10-27)11-30/h6-7,9,15H,4-5,8,11H2,1-3H3.
What are the key properties of 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile?
1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile has a molecular weight of 492.34 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-bromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 10458359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).