2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile

C24H22FN9 — CID 66820807

About 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile

2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile (PubChem CID 66820807) has the molecular formula C24H22FN9 and a molecular weight of 455.50 g/mol. Its IUPAC name is 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile
• PubChem CID: 66820807
• Molecular Formula: C24H22FN9
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.20
• IUPAC Name: 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile
• SMILES: CC(F)c1ccnc(N2CCC(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N
• InChI: InChI=1S/C24H22FN9/c1-15(25)18-3-8-29-24(20(18)10-27)33-9-5-16(12-33)21(2-6-26)34-13-17(11-32-34)22-19-4-7-28-23(19)31-14-30-22/h3-4,7-8,11,13-16,21H,2,5,9,12H2,1H3,(H,28,30,31)
• InChIKey: KYACQCQAJNIFNK-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 123.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile (CID 66820807) is 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile is CC(F)c1ccnc(N2CCC(C(CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N.

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

The InChIKey is KYACQCQAJNIFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN9/c1-15(25)18-3-8-29-24(20(18)10-27)33-9-5-16(12-33)21(2-6-26)34-13-17(11-32-34)22-19-4-7-28-23(19)31-14-30-22/h3-4,7-8,11,13-16,21H,2,5,9,12H2,1H3,(H,28,30,31).

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

2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile has a molecular weight of 455.50 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 66820807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).