3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile

C22H16F3N9 — CID 91479820

About 3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile

3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile (PubChem CID 91479820) has the molecular formula C22H16F3N9 and a molecular weight of 463.43 g/mol. Its IUPAC name is 3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile
• PubChem CID: 91479820
• Molecular Formula: C22H16F3N9
• Molecular Weight: 463.43 g/mol
• Exact Mass: 463.15
• IUPAC Name: 3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile
• SMILES: N#CC[C@@H](C1CCN(c2c(F)nc(F)c(F)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C22H16F3N9/c23-17-15(7-27)19(21(25)32-20(17)24)33-6-3-12(9-33)16(1-4-26)34-10-13(8-31-34)18-14-2-5-28-22(14)30-11-29-18/h2,5,8,10-12,16H,1,3,6,9H2,(H,28,29,30)/t12?,16-/m0/s1
• InChIKey: DQSQCCHMCXFAQU-INSVYWFGSA-N
• XLogP: 3.49
• TPSA: 123.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.43
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile?

The IUPAC name of 3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile (CID 91479820) is 3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile.

What is the SMILES notation for 3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile?

The canonical SMILES for 3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile is N#CC[C@@H](C1CCN(c2c(F)nc(F)c(F)c2C#N)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of 3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile?

The InChIKey is DQSQCCHMCXFAQU-INSVYWFGSA-N. The full InChI is InChI=1S/C22H16F3N9/c23-17-15(7-27)19(21(25)32-20(17)24)33-6-3-12(9-33)16(1-4-26)34-10-13(8-31-34)18-14-2-5-28-22(14)30-11-29-18/h2,5,8,10-12,16H,1,3,6,9H2,(H,28,29,30)/t12?,16-/m0/s1.

What are the key properties of 3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile?

3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile has a molecular weight of 463.43 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-2,5,6-trifluoropyridine-4-carbonitrile is sourced from PubChem (CID 91479820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).