2-[1-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C24H22Cl2N8OS — CID 67390360

About 2-[1-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67390360) has the molecular formula C24H22Cl2N8OS and a molecular weight of 541.47 g/mol. Its IUPAC name is 2-[1-[1-(2,5-dichlorothiophene-3-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-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67390360
• Molecular Formula: C24H22Cl2N8OS
• Molecular Weight: 541.47 g/mol
• Exact Mass: 540.10
• IUPAC Name: 2-[1-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(Cl)sc3Cl)CC2)C1
• InChI: InChI=1S/C24H22Cl2N8OS/c25-19-9-18(21(26)36-19)23(35)32-7-2-16(3-8-32)33-12-24(13-33,4-5-27)34-11-15(10-31-34)20-17-1-6-28-22(17)30-14-29-20/h1,6,9-11,14,16H,2-4,7-8,12-13H2,(H,28,29,30)
• InChIKey: RJVFCWDKCFHFCU-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 106.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(2,5-dichlorothiophene-3-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-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67390360) is 2-[1-[1-(2,5-dichlorothiophene-3-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-(2,5-dichlorothiophene-3-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-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3cc(Cl)sc3Cl)CC2)C1.

What is the InChIKey of 2-[1-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is RJVFCWDKCFHFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N8OS/c25-19-9-18(21(26)36-19)23(35)32-7-2-16(3-8-32)33-12-24(13-33,4-5-27)34-11-15(10-31-34)20-17-1-6-28-22(17)30-14-29-20/h1,6,9-11,14,16H,2-4,7-8,12-13H2,(H,28,29,30).

What are the key properties of 2-[1-[1-(2,5-dichlorothiophene-3-carbonyl)piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[1-(2,5-dichlorothiophene-3-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 541.47 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-(2,5-dichlorothiophene-3-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 67390360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).