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

C23H22Br2F3N5 — CID 67103491

IUPAC2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile
SMILESCc1nc(N2CCC(CC#N)CC2)c2c(C)c(C)n(-c3c(Br)cc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C23H22Br2F3N5/c1-12-13(2)33(20-17(24)10-16(11-18(20)25)23(26,27)28)22-19(12)21(30-14(3)31-22)32-8-5-15(4-7-29)6-9-32/h10-11,15H,4-6,8-9H2,1-3H3
InChIKeyYYKYYBBXYNRBGH-UHFFFAOYSA-N
MW585.27 g/mol
LogP7.02
Rot. Bonds3

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

2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile (PubChem CID 67103491) has the molecular formula C23H22Br2F3N5 and a molecular weight of 585.27 g/mol. Its IUPAC name is 2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile
PubChem CID67103491
Molecular FormulaC23H22Br2F3N5
Molecular Weight585.27 g/mol
Exact Mass583.02
IUPAC Name2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile
SMILESCc1nc(N2CCC(CC#N)CC2)c2c(C)c(C)n(-c3c(Br)cc(C(F)(F)F)cc3Br)c2n1
InChIInChI=1S/C23H22Br2F3N5/c1-12-13(2)33(20-17(24)10-16(11-18(20)25)23(26,27)28)22-19(12)21(30-14(3)31-22)32-8-5-15(4-7-29)6-9-32/h10-11,15H,4-6,8-9H2,1-3H3
InChIKeyYYKYYBBXYNRBGH-UHFFFAOYSA-N
XLogP7.02
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.27
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile (CID 67103491) is 2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile is Cc1nc(N2CCC(CC#N)CC2)c2c(C)c(C)n(-c3c(Br)cc(C(F)(F)F)cc3Br)c2n1.
What is the InChIKey of 2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile?
The InChIKey is YYKYYBBXYNRBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Br2F3N5/c1-12-13(2)33(20-17(24)10-16(11-18(20)25)23(26,27)28)22-19(12)21(30-14(3)31-22)32-8-5-15(4-7-29)6-9-32/h10-11,15H,4-6,8-9H2,1-3H3.
What are the key properties of 2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile?
2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile has a molecular weight of 585.27 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-[2,6-dibromo-4-(trifluoromethyl)phenyl]-2,5,6-trimethylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 67103491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).