2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C28H32F2N8O — CID 67391953

About 2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391953) has the molecular formula C28H32F2N8O and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67391953
• Molecular Formula: C28H32F2N8O
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.27
• IUPAC Name: 2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-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(C2CC3CCC(C2)N3C(=O)C2CCC(F)(F)CC2)C1
• InChI: InChI=1S/C28H32F2N8O/c29-28(30)6-3-18(4-7-28)26(39)38-20-1-2-21(38)12-22(11-20)36-15-27(16-36,8-9-31)37-14-19(13-35-37)24-23-5-10-32-25(23)34-17-33-24/h5,10,13-14,17-18,20-22H,1-4,6-8,11-12,15-16H2,(H,32,33,34)
• InChIKey: GIIDKVLLPDMGDB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 106.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391953) is 2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-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-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-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(C2CC3CCC(C2)N3C(=O)C2CCC(F)(F)CC2)C1.

What is the InChIKey of 2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is GIIDKVLLPDMGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N8O/c29-28(30)6-3-18(4-7-28)26(39)38-20-1-2-21(38)12-22(11-20)36-15-27(16-36,8-9-31)37-14-19(13-35-37)24-23-5-10-32-25(23)34-17-33-24/h5,10,13-14,17-18,20-22H,1-4,6-8,11-12,15-16H2,(H,32,33,34).

What are the key properties of 2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 534.62 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[8-(4,4-difluorocyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).