2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide

C28H27F4N7O3 — CID 137355455

About 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide

2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide (PubChem CID 137355455) has the molecular formula C28H27F4N7O3 and a molecular weight of 585.56 g/mol. Its IUPAC name is 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide
• PubChem CID: 137355455
• Molecular Formula: C28H27F4N7O3
• Molecular Weight: 585.56 g/mol
• Exact Mass: 585.21
• IUPAC Name: 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide
• SMILES: NC(=O)CC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3cc(OC(F)(F)F)ccc3F)CC2)C1
• InChI: InChI=1S/C28H27F4N7O3/c29-22-2-1-19(42-28(30,31)32)11-21(22)26(41)37-8-5-18(6-9-37)38-14-27(15-38,12-23(33)40)39-10-4-17(13-39)24-20-3-7-34-25(20)36-16-35-24/h1-4,7,10-11,13,16,18H,5-6,8-9,12,14-15H2,(H2,33,40)(H,34,35,36)
• InChIKey: KNDWTTBHBYGPBU-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.56
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide?

The IUPAC name of 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide (CID 137355455) is 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide.

What is the SMILES notation for 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide?

The canonical SMILES for 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide is NC(=O)CC1(n2ccc(-c3ncnc4[nH]ccc34)c2)CN(C2CCN(C(=O)c3cc(OC(F)(F)F)ccc3F)CC2)C1.

What is the InChIKey of 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide?

The InChIKey is KNDWTTBHBYGPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N7O3/c29-22-2-1-19(42-28(30,31)32)11-21(22)26(41)37-8-5-18(6-9-37)38-14-27(15-38,12-23(33)40)39-10-4-17(13-39)24-20-3-7-34-25(20)36-16-35-24/h1-4,7,10-11,13,16,18H,5-6,8-9,12,14-15H2,(H2,33,40)(H,34,35,36).

What are the key properties of 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide?

2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide has a molecular weight of 585.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[2-fluoro-5-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetamide is sourced from PubChem (CID 137355455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).