2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C23H24F3N7O — CID 25020146

IUPAC2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(C)=O)CC1
InChIInChI=1S/C23H24F3N7O/c1-3-19(14-4-6-33(7-5-14)13(2)34)31-22-30-10-15(9-27)20(32-22)18-12-29-21-17(18)8-16(11-28-21)23(24,25)26/h8,10-12,14,19H,3-7H2,1-2H3,(H,28,29)(H,30,31,32)
InChIKeyHBKIAVLGPDCCKK-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.36
Rot. Bonds5

About 2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020146) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020146
Molecular FormulaC23H24F3N7O
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(C)=O)CC1
InChIInChI=1S/C23H24F3N7O/c1-3-19(14-4-6-33(7-5-14)13(2)34)31-22-30-10-15(9-27)20(32-22)18-12-29-21-17(18)8-16(11-28-21)23(24,25)26/h8,10-12,14,19H,3-7H2,1-2H3,(H,28,29)(H,30,31,32)
InChIKeyHBKIAVLGPDCCKK-UHFFFAOYSA-N
XLogP4.36
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020146) is 2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(C)=O)CC1.
What is the InChIKey of 2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is HBKIAVLGPDCCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N7O/c1-3-19(14-4-6-33(7-5-14)13(2)34)31-22-30-10-15(9-27)20(32-22)18-12-29-21-17(18)8-16(11-28-21)23(24,25)26/h8,10-12,14,19H,3-7H2,1-2H3,(H,28,29)(H,30,31,32).
What are the key properties of 2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 471.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-acetylpiperidin-4-yl)propylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).