1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C24H21F3N6O2 — CID 149332485

IUPAC1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncnc3[nH]c(-c4cccnc4)cc23)CC1
InChIInChI=1S/C24H21F3N6O2/c25-24(26,27)35-18-5-3-16(4-6-18)12-21(34)32-8-10-33(11-9-32)23-19-13-20(17-2-1-7-28-14-17)31-22(19)29-15-30-23/h1-7,13-15H,8-12H2,(H,29,30,31)
InChIKeyYCOXLEYZOHSUNX-UHFFFAOYSA-N
MW482.47 g/mol
LogP3.81
Rot. Bonds5

About 1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 149332485) has the molecular formula C24H21F3N6O2 and a molecular weight of 482.47 g/mol. Its IUPAC name is 1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID149332485
Molecular FormulaC24H21F3N6O2
Molecular Weight482.47 g/mol
Exact Mass482.17
IUPAC Name1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncnc3[nH]c(-c4cccnc4)cc23)CC1
InChIInChI=1S/C24H21F3N6O2/c25-24(26,27)35-18-5-3-16(4-6-18)12-21(34)32-8-10-33(11-9-32)23-19-13-20(17-2-1-7-28-14-17)31-22(19)29-15-30-23/h1-7,13-15H,8-12H2,(H,29,30,31)
InChIKeyYCOXLEYZOHSUNX-UHFFFAOYSA-N
XLogP3.81
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone with MolForge

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CID 156621361

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 149332485) is 1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCN(c2ncnc3[nH]c(-c4cccnc4)cc23)CC1.
What is the InChIKey of 1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is YCOXLEYZOHSUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2/c25-24(26,27)35-18-5-3-16(4-6-18)12-21(34)32-8-10-33(11-9-32)23-19-13-20(17-2-1-7-28-14-17)31-22(19)29-15-30-23/h1-7,13-15H,8-12H2,(H,29,30,31).
What are the key properties of 1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 482.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-pyridin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 149332485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).