[4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

C31H27FN8O2 — CID 71205881

About [4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone

[4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (PubChem CID 71205881) has the molecular formula C31H27FN8O2 and a molecular weight of 562.61 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 71205881
• Molecular Formula: C31H27FN8O2
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.22
• IUPAC Name: [4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1ccc(-c2nc3ccccc3o2)c(F)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
• InChI: InChI=1S/C31H27FN8O2/c32-25-13-19(5-6-23(25)30-37-26-3-1-2-4-27(26)42-30)31(41)38-11-8-21(9-12-38)39-16-22(17-39)40-15-20(14-36-40)28-24-7-10-33-29(24)35-18-34-28/h1-7,10,13-15,18,21-22H,8-9,11-12,16-17H2,(H,33,34,35)
• InChIKey: QKEBHIOGWKNHEB-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 108.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of [4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone (CID 71205881) is [4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for [4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is O=C(c1ccc(-c2nc3ccccc3o2)c(F)c1)N1CCC(N2CC(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.

What is the InChIKey of [4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

The InChIKey is QKEBHIOGWKNHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O2/c32-25-13-19(5-6-23(25)30-37-26-3-1-2-4-27(26)42-30)31(41)38-11-8-21(9-12-38)39-16-22(17-39)40-15-20(14-36-40)28-24-7-10-33-29(24)35-18-34-28/h1-7,10,13-15,18,21-22H,8-9,11-12,16-17H2,(H,33,34,35).

What are the key properties of [4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone?

[4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 562.61 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzoxazol-2-yl)-3-fluorophenyl]-[4-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71205881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).