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

C33H28FN9O2 — CID 67391719

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

2-[1-[1-[4-(1,3-benzoxazol-2-yl)-3-fluorobenzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391719) has the molecular formula C33H28FN9O2 and a molecular weight of 601.65 g/mol. Its IUPAC name is 2-[1-[1-[4-(1,3-benzoxazol-2-yl)-3-fluorobenzoyl]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-[4-(1,3-benzoxazol-2-yl)-3-fluorobenzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67391719
• Molecular Formula: C33H28FN9O2
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.23
• IUPAC Name: 2-[1-[1-[4-(1,3-benzoxazol-2-yl)-3-fluorobenzoyl]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)c3ccc(-c4nc5ccccc5o4)c(F)c3)CC2)C1
• InChI: InChI=1S/C33H28FN9O2/c34-26-15-21(5-6-24(26)31-40-27-3-1-2-4-28(27)45-31)32(44)41-13-8-23(9-14-41)42-18-33(19-42,10-11-35)43-17-22(16-39-43)29-25-7-12-36-30(25)38-20-37-29/h1-7,12,15-17,20,23H,8-10,13-14,18-19H2,(H,36,37,38)
• InChIKey: SYGQFABGIWNLOM-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 132.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-(1,3-benzoxazol-2-yl)-3-fluorobenzoyl]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-[4-(1,3-benzoxazol-2-yl)-3-fluorobenzoyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391719) is 2-[1-[1-[4-(1,3-benzoxazol-2-yl)-3-fluorobenzoyl]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-[4-(1,3-benzoxazol-2-yl)-3-fluorobenzoyl]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-[4-(1,3-benzoxazol-2-yl)-3-fluorobenzoyl]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)c3ccc(-c4nc5ccccc5o4)c(F)c3)CC2)C1.

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

The InChIKey is SYGQFABGIWNLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN9O2/c34-26-15-21(5-6-24(26)31-40-27-3-1-2-4-28(27)45-31)32(44)41-13-8-23(9-14-41)42-18-33(19-42,10-11-35)43-17-22(16-39-43)29-25-7-12-36-30(25)38-20-37-29/h1-7,12,15-17,20,23H,8-10,13-14,18-19H2,(H,36,37,38).

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

2-[1-[1-[4-(1,3-benzoxazol-2-yl)-3-fluorobenzoyl]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 601.65 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[4-(1,3-benzoxazol-2-yl)-3-fluorobenzoyl]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 67391719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).