2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide

C23H23F3N6O2 — CID 130412450

IUPAC2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
SMILESN#Cc1nc(-c2ccc(OCCC3CCNCC3)c(C(F)(F)F)c2)c2ccn(CC(N)=O)c2n1
InChIInChI=1S/C23H23F3N6O2/c24-23(25,26)17-11-15(1-2-18(17)34-10-6-14-3-7-29-8-4-14)21-16-5-9-32(13-19(28)33)22(16)31-20(12-27)30-21/h1-2,5,9,11,14,29H,3-4,6-8,10,13H2,(H2,28,33)
InChIKeyATOLPUYHQHTVJC-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.24
Rot. Bonds7

About 2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide

2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide (PubChem CID 130412450) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide.

Molecular Properties

Compound Name2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
PubChem CID130412450
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide
SMILESN#Cc1nc(-c2ccc(OCCC3CCNCC3)c(C(F)(F)F)c2)c2ccn(CC(N)=O)c2n1
InChIInChI=1S/C23H23F3N6O2/c24-23(25,26)17-11-15(1-2-18(17)34-10-6-14-3-7-29-8-4-14)21-16-5-9-32(13-19(28)33)22(16)31-20(12-27)30-21/h1-2,5,9,11,14,29H,3-4,6-8,10,13H2,(H2,28,33)
InChIKeyATOLPUYHQHTVJC-UHFFFAOYSA-N
XLogP3.24
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
The IUPAC name of 2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide (CID 130412450) is 2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide.
What is the SMILES notation for 2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
The canonical SMILES for 2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide is N#Cc1nc(-c2ccc(OCCC3CCNCC3)c(C(F)(F)F)c2)c2ccn(CC(N)=O)c2n1.
What is the InChIKey of 2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
The InChIKey is ATOLPUYHQHTVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c24-23(25,26)17-11-15(1-2-18(17)34-10-6-14-3-7-29-8-4-14)21-16-5-9-32(13-19(28)33)22(16)31-20(12-27)30-21/h1-2,5,9,11,14,29H,3-4,6-8,10,13H2,(H2,28,33).
What are the key properties of 2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide?
2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide has a molecular weight of 472.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-[4-(2-piperidin-4-ylethoxy)-3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetamide is sourced from PubChem (CID 130412450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).