2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile

C22H18FN9 — CID 59589249

About 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile

2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile (PubChem CID 59589249) has the molecular formula C22H18FN9 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile
• PubChem CID: 59589249
• Molecular Formula: C22H18FN9
• Molecular Weight: 427.45 g/mol
• Exact Mass: 427.17
• IUPAC Name: 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile
• SMILES: N#Cc1ccnc(N2CC[C@H](C(CF)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N
• InChI: InChI=1S/C22H18FN9/c23-7-19(15-3-6-31(11-15)22-18(9-25)14(8-24)1-4-27-22)32-12-16(10-30-32)20-17-2-5-26-21(17)29-13-28-20/h1-2,4-5,10,12-13,15,19H,3,6-7,11H2,(H,26,28,29)/t15-,19?/m0/s1
• InChIKey: QRRUCSZEQJAENX-FUKCDUGKSA-N
• XLogP: 3.00
• TPSA: 123.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.45
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile (CID 59589249) is 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile.

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

The canonical SMILES for 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile is N#Cc1ccnc(N2CC[C@H](C(CF)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N.

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

The InChIKey is QRRUCSZEQJAENX-FUKCDUGKSA-N. The full InChI is InChI=1S/C22H18FN9/c23-7-19(15-3-6-31(11-15)22-18(9-25)14(8-24)1-4-27-22)32-12-16(10-30-32)20-17-2-5-26-21(17)29-13-28-20/h1-2,4-5,10,12-13,15,19H,3,6-7,11H2,(H,26,28,29)/t15-,19?/m0/s1.

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

2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile has a molecular weight of 427.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[2-fluoro-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]pyridine-3,4-dicarbonitrile is sourced from PubChem (CID 59589249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).