2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile

C28H25F4N7O2 — CID 67391917

About 2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391917) has the molecular formula C28H25F4N7O2 and a molecular weight of 567.55 g/mol. Its IUPAC name is 2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
• PubChem CID: 67391917
• Molecular Formula: C28H25F4N7O2
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
• SMILES: N#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3cccc(OC(F)(F)F)c3F)CC2)C1
• InChI: InChI=1S/C28H25F4N7O2/c29-23-20(2-1-3-22(23)41-28(30,31)32)26(40)37-11-6-19(7-12-37)38-15-27(16-38,8-9-33)39-13-5-18(14-39)24-21-4-10-34-25(21)36-17-35-24/h1-5,10,13-14,17,19H,6-8,11-12,15-16H2,(H,34,35,36)
• InChIKey: XYZYZQAUYJDMIB-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 103.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile (CID 67391917) is 2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3cccc(OC(F)(F)F)c3F)CC2)C1.

What is the InChIKey of 2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?

The InChIKey is XYZYZQAUYJDMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N7O2/c29-23-20(2-1-3-22(23)41-28(30,31)32)26(40)37-11-6-19(7-12-37)38-15-27(16-38,8-9-33)39-13-5-18(14-39)24-21-4-10-34-25(21)36-17-35-24/h1-5,10,13-14,17,19H,6-8,11-12,15-16H2,(H,34,35,36).

What are the key properties of 2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile?

2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 567.55 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[2-fluoro-3-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).