2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C28H27F4N9O2 — CID 123542862

About 2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 123542862) has the molecular formula C28H27F4N9O2 and a molecular weight of 597.58 g/mol. Its IUPAC name is 2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 123542862
• Molecular Formula: C28H27F4N9O2
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.22
• IUPAC Name: 2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-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)CNC1C1OCC2CC1CN(C(O)c1ccnc(C(F)(F)F)c1F)C2
• InChI: InChI=1S/C28H27F4N9O2/c29-20-18(1-5-34-23(20)28(30,31)32)26(42)40-9-15-7-16(10-40)22(43-12-15)24-27(3-4-33,13-36-24)41-11-17(8-39-41)21-19-2-6-35-25(19)38-14-37-21/h1-2,5-6,8,11,14-16,22,24,26,36,42H,3,7,9-10,12-13H2,(H,35,37,38)
• InChIKey: QPPFTTACWRMZOK-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 140.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 123542862) is 2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-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-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-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)CNC1C1OCC2CC1CN(C(O)c1ccnc(C(F)(F)F)c1F)C2.

What is the InChIKey of 2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is QPPFTTACWRMZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N9O2/c29-20-18(1-5-34-23(20)28(30,31)32)26(42)40-9-15-7-16(10-40)22(43-12-15)24-27(3-4-33,13-36-24)41-11-17(8-39-41)21-19-2-6-35-25(19)38-14-37-21/h1-2,5-6,8,11,14-16,22,24,26,36,42H,3,7,9-10,12-13H2,(H,35,37,38).

What are the key properties of 2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 597.58 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[7-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-2-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 123542862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).