1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone

C21H21F3N4O — CID 56552955

IUPAC1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N1CCC(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)15-3-1-4-16(11-15)26-13-19(29)28-9-6-14(7-10-28)18-12-27-20-17(18)5-2-8-25-20/h1-5,8,11-12,14,26H,6-7,9-10,13H2,(H,25,27)
InChIKeyHLEOWHMLJCFPQI-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.40
Rot. Bonds4

About 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone

1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone (PubChem CID 56552955) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone.

Molecular Properties

Compound Name1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
PubChem CID56552955
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Name1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N1CCC(c2c[nH]c3ncccc23)CC1
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)15-3-1-4-16(11-15)26-13-19(29)28-9-6-14(7-10-28)18-12-27-20-17(18)5-2-8-25-20/h1-5,8,11-12,14,26H,6-7,9-10,13H2,(H,25,27)
InChIKeyHLEOWHMLJCFPQI-UHFFFAOYSA-N
XLogP4.40
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
The IUPAC name of 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone (CID 56552955) is 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone.
What is the SMILES notation for 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
The canonical SMILES for 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone is O=C(CNc1cccc(C(F)(F)F)c1)N1CCC(c2c[nH]c3ncccc23)CC1.
What is the InChIKey of 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
The InChIKey is HLEOWHMLJCFPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c22-21(23,24)15-3-1-4-16(11-15)26-13-19(29)28-9-6-14(7-10-28)18-12-27-20-17(18)5-2-8-25-20/h1-5,8,11-12,14,26H,6-7,9-10,13H2,(H,25,27).
What are the key properties of 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone?
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone has a molecular weight of 402.42 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone is sourced from PubChem (CID 56552955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).