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

C22H20Br2F3N5 — CID 10483135

IUPAC1-[7-[2,6-dibromo-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(-c3c(Br)cc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C22H20Br2F3N5/c1-11-12(2)32(19-16(23)7-15(8-17(19)24)22(25,26)27)21-18(11)20(29-13(3)30-21)31-6-4-5-14(9-28)10-31/h7-8,14H,4-6,10H2,1-3H3
InChIKeyXKUVKDVHDROZBE-UHFFFAOYSA-N
MW571.24 g/mol
LogP6.63
Rot. Bonds2

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

1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile (PubChem CID 10483135) has the molecular formula C22H20Br2F3N5 and a molecular weight of 571.24 g/mol. Its IUPAC name is 1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile
PubChem CID10483135
Molecular FormulaC22H20Br2F3N5
Molecular Weight571.24 g/mol
Exact Mass569.00
IUPAC Name1-[7-[2,6-dibromo-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(-c3c(Br)cc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C22H20Br2F3N5/c1-11-12(2)32(19-16(23)7-15(8-17(19)24)22(25,26)27)21-18(11)20(29-13(3)30-21)31-6-4-5-14(9-28)10-31/h7-8,14H,4-6,10H2,1-3H3
InChIKeyXKUVKDVHDROZBE-UHFFFAOYSA-N
XLogP6.63
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.24
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile?
The IUPAC name of 1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile (CID 10483135) is 1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[7-[2,6-dibromo-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(-c3c(Br)cc(C(F)(F)F)cc3Br)c2n1.
What is the InChIKey of 1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile?
The InChIKey is XKUVKDVHDROZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2F3N5/c1-11-12(2)32(19-16(23)7-15(8-17(19)24)22(25,26)27)21-18(11)20(29-13(3)30-21)31-6-4-5-14(9-28)10-31/h7-8,14H,4-6,10H2,1-3H3.
What are the key properties of 1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile?
1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile has a molecular weight of 571.24 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 10483135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).