7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine

C25H23F4N5O — CID 70695786

IUPAC7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine
SMILESFc1c(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc32)cccc1C(F)(F)F
InChIInChI=1S/C25H23F4N5O/c26-22-17(4-3-6-21(22)25(27,28)29)14-34-13-9-20-23(34)31-16-32-24(20)35-19-7-11-33(12-8-19)15-18-5-1-2-10-30-18/h1-6,9-10,13,16,19H,7-8,11-12,14-15H2
InChIKeyCVUSIJVOABHLEJ-UHFFFAOYSA-N
MW485.49 g/mol
LogP5.08
Rot. Bonds6

About 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine

7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine (PubChem CID 70695786) has the molecular formula C25H23F4N5O and a molecular weight of 485.49 g/mol. Its IUPAC name is 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine
PubChem CID70695786
Molecular FormulaC25H23F4N5O
Molecular Weight485.49 g/mol
Exact Mass485.18
IUPAC Name7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine
SMILESFc1c(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc32)cccc1C(F)(F)F
InChIInChI=1S/C25H23F4N5O/c26-22-17(4-3-6-21(22)25(27,28)29)14-34-13-9-20-23(34)31-16-32-24(20)35-19-7-11-33(12-8-19)15-18-5-1-2-10-30-18/h1-6,9-10,13,16,19H,7-8,11-12,14-15H2
InChIKeyCVUSIJVOABHLEJ-UHFFFAOYSA-N
XLogP5.08
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine (CID 70695786) is 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine is Fc1c(Cn2ccc3c(OC4CCN(Cc5ccccn5)CC4)ncnc32)cccc1C(F)(F)F.
What is the InChIKey of 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine?
The InChIKey is CVUSIJVOABHLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O/c26-22-17(4-3-6-21(22)25(27,28)29)14-34-13-9-20-23(34)31-16-32-24(20)35-19-7-11-33(12-8-19)15-18-5-1-2-10-30-18/h1-6,9-10,13,16,19H,7-8,11-12,14-15H2.
What are the key properties of 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine?
7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine has a molecular weight of 485.49 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxypyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 70695786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).