2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

C28H28F4N4O2 — CID 149130943

About 2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 149130943) has the molecular formula C28H28F4N4O2 and a molecular weight of 528.55 g/mol. Its IUPAC name is 2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• PubChem CID: 149130943
• Molecular Formula: C28H28F4N4O2
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.21
• IUPAC Name: 2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• SMILES: CC(C)C(=O)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4F)c(C(F)(F)F)c23)[C@@H](C)C1
• InChI: InChI=1S/C28H28F4N4O2/c1-15(2)27(38)36-9-8-19(16(3)13-36)21-14-35(4)26-23(21)24(28(30,31)32)18(12-34-26)10-22(37)20-7-5-6-17(11-33)25(20)29/h5-7,12,14-16,19H,8-10,13H2,1-4H3/t16-,19+/m0/s1
• InChIKey: RCMDYAWYVKLLEI-QFBILLFUSA-N
• XLogP: 5.64
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The IUPAC name of 2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 149130943) is 2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

What is the SMILES notation for 2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The canonical SMILES for 2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is CC(C)C(=O)N1CC[C@@H](c2cn(C)c3ncc(CC(=O)c4cccc(C#N)c4F)c(C(F)(F)F)c23)[C@@H](C)C1.

What is the InChIKey of 2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The InChIKey is RCMDYAWYVKLLEI-QFBILLFUSA-N. The full InChI is InChI=1S/C28H28F4N4O2/c1-15(2)27(38)36-9-8-19(16(3)13-36)21-14-35(4)26-23(21)24(28(30,31)32)18(12-34-26)10-22(37)20-7-5-6-17(11-33)25(20)29/h5-7,12,14-16,19H,8-10,13H2,1-4H3/t16-,19+/m0/s1.

What are the key properties of 2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 528.55 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-[2-[1-methyl-3-[(3R,4R)-3-methyl-1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 149130943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).