2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C23H22F3N7O2 — CID 59414620

About 2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414620) has the molecular formula C23H22F3N7O2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 59414620
• Molecular Formula: C23H22F3N7O2
• Molecular Weight: 485.47 g/mol
• Exact Mass: 485.18
• IUPAC Name: 2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(=O)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
• InChI: InChI=1S/C23H22F3N7O2/c1-12(14-3-5-33(6-4-14)21(35)13(2)34)31-22-30-9-15(8-27)19(32-22)18-11-29-20-17(18)7-16(10-28-20)23(24,25)26/h7,9-12,14H,3-6H2,1-2H3,(H,28,29)(H,30,31,32)/t12-/m1/s1
• InChIKey: ILDBPPYPLPDLMK-GFCCVEGCSA-N
• XLogP: 3.54
• TPSA: 127.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414620) is 2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(=O)C(=O)N1CCC([C@@H](C)Nc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.

What is the InChIKey of 2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is ILDBPPYPLPDLMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H22F3N7O2/c1-12(14-3-5-33(6-4-14)21(35)13(2)34)31-22-30-9-15(8-27)19(32-22)18-11-29-20-17(18)7-16(10-28-20)23(24,25)26/h7,9-12,14H,3-6H2,1-2H3,(H,28,29)(H,30,31,32)/t12-/m1/s1.

What are the key properties of 2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 485.47 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-[1-(2-oxopropanoyl)piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).