4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile

C28H25FN8O — CID 67391696

About 4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile

4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile (PubChem CID 67391696) has the molecular formula C28H25FN8O and a molecular weight of 508.56 g/mol. Its IUPAC name is 4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile
• PubChem CID: 67391696
• Molecular Formula: C28H25FN8O
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.21
• IUPAC Name: 4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile
• SMILES: N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(C#N)cc3F)CC2)C1
• InChI: InChI=1S/C28H25FN8O/c29-25-13-19(14-31)1-2-24(25)27(38)35-11-5-21(6-12-35)36-17-28(18-36,7-8-30)37-16-20(15-34-37)22-3-9-32-26-23(22)4-10-33-26/h1-4,9-10,13,15-16,21H,5-7,11-12,17-18H2,(H,32,33)
• InChIKey: UNRMWZNDXAAOPZ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 117.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile?

The IUPAC name of 4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile (CID 67391696) is 4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile.

What is the SMILES notation for 4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile?

The canonical SMILES for 4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile is N#CCC1(n2cc(-c3ccnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccc(C#N)cc3F)CC2)C1.

What is the InChIKey of 4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile?

The InChIKey is UNRMWZNDXAAOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN8O/c29-25-13-19(14-31)1-2-24(25)27(38)35-11-5-21(6-12-35)36-17-28(18-36,7-8-30)37-16-20(15-34-37)22-3-9-32-26-23(22)4-10-33-26/h1-4,9-10,13,15-16,21H,5-7,11-12,17-18H2,(H,32,33).

What are the key properties of 4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile?

4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile has a molecular weight of 508.56 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(cyanomethyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carbonyl]-3-fluorobenzonitrile is sourced from PubChem (CID 67391696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).