5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide

C22H21N9O — CID 123607930

About 5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide

5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide (PubChem CID 123607930) has the molecular formula C22H21N9O and a molecular weight of 427.47 g/mol. Its IUPAC name is 5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide
• PubChem CID: 123607930
• Molecular Formula: C22H21N9O
• Molecular Weight: 427.47 g/mol
• Exact Mass: 427.19
• IUPAC Name: 5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(CCc2ccc(C(N)=O)nc2)C1
• InChI: InChI=1S/C22H21N9O/c23-6-5-22(12-30(13-22)8-4-15-1-2-18(20(24)32)26-9-15)31-11-16(10-29-31)19-17-3-7-25-21(17)28-14-27-19/h1-3,7,9-11,14H,4-5,8,12-13H2,(H2,24,32)(H,25,27,28)
• InChIKey: ZLUGMVXFQJVYRS-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 142.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.47
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide?

The IUPAC name of 5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide (CID 123607930) is 5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(CCc2ccc(C(N)=O)nc2)C1.

What is the InChIKey of 5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide?

The InChIKey is ZLUGMVXFQJVYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O/c23-6-5-22(12-30(13-22)8-4-15-1-2-18(20(24)32)26-9-15)31-11-16(10-29-31)19-17-3-7-25-21(17)28-14-27-19/h1-3,7,9-11,14H,4-5,8,12-13H2,(H2,24,32)(H,25,27,28).

What are the key properties of 5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide?

5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 123607930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).