2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C26H26ClN9O2 — CID 53380151

About 2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 53380151) has the molecular formula C26H26ClN9O2 and a molecular weight of 532.01 g/mol. Its IUPAC name is 2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 53380151
• Molecular Formula: C26H26ClN9O2
• Molecular Weight: 532.01 g/mol
• Exact Mass: 531.19
• IUPAC Name: 2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: COc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc(Cl)n1
• InChI: InChI=1S/C26H26ClN9O2/c1-38-22-11-17(10-21(27)33-22)25(37)34-8-3-19(4-9-34)35-14-26(15-35,5-6-28)36-13-18(12-32-36)23-20-2-7-29-24(20)31-16-30-23/h2,7,10-13,16,19H,3-5,8-9,14-15H2,1H3,(H,29,30,31)
• InChIKey: JPXPFBBAKOKSRT-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 128.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.01
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 53380151) is 2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is COc1cc(C(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)cc(Cl)n1.

What is the InChIKey of 2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is JPXPFBBAKOKSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O2/c1-38-22-11-17(10-21(27)33-22)25(37)34-8-3-19(4-9-34)35-14-26(15-35,5-6-28)36-13-18(12-32-36)23-20-2-7-29-24(20)31-16-30-23/h2,7,10-13,16,19H,3-5,8-9,14-15H2,1H3,(H,29,30,31).

What are the key properties of 2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 532.01 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-(2-chloro-6-methoxypyridine-4-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 53380151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).