2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone

C21H23F3N6O — CID 56969204

IUPAC2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCN(c1ncnc2[nH]ccc12)C1CCCN(C(=O)CNc2ccccc2)C1C(F)(F)F
InChIInChI=1S/C21H23F3N6O/c1-29(20-15-9-10-25-19(15)27-13-28-20)16-8-5-11-30(18(16)21(22,23)24)17(31)12-26-14-6-3-2-4-7-14/h2-4,6-7,9-10,13,16,18,26H,5,8,11-12H2,1H3,(H,25,27,28)
InChIKeyFHSHCHAOKSUVPO-UHFFFAOYSA-N
MW432.45 g/mol
LogP3.43
Rot. Bonds5

About 2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone

2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 56969204) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID56969204
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCN(c1ncnc2[nH]ccc12)C1CCCN(C(=O)CNc2ccccc2)C1C(F)(F)F
InChIInChI=1S/C21H23F3N6O/c1-29(20-15-9-10-25-19(15)27-13-28-20)16-8-5-11-30(18(16)21(22,23)24)17(31)12-26-14-6-3-2-4-7-14/h2-4,6-7,9-10,13,16,18,26H,5,8,11-12H2,1H3,(H,25,27,28)
InChIKeyFHSHCHAOKSUVPO-UHFFFAOYSA-N
XLogP3.43
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone (CID 56969204) is 2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone is CN(c1ncnc2[nH]ccc12)C1CCCN(C(=O)CNc2ccccc2)C1C(F)(F)F.
What is the InChIKey of 2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is FHSHCHAOKSUVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-29(20-15-9-10-25-19(15)27-13-28-20)16-8-5-11-30(18(16)21(22,23)24)17(31)12-26-14-6-3-2-4-7-14/h2-4,6-7,9-10,13,16,18,26H,5,8,11-12H2,1H3,(H,25,27,28).
What are the key properties of 2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone?
2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 432.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 56969204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).