5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile

C29H31F3N4O3 — CID 148963064

About 5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile

5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile (PubChem CID 148963064) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is 5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile
• PubChem CID: 148963064
• Molecular Formula: C29H31F3N4O3
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.23
• IUPAC Name: 5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile
• SMILES: COc1ccc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)[C@@H](C)C(F)(F)F)[C@@H](C)C4)cn3C)c2C)cc1C#N
• InChI: InChI=1S/C29H31F3N4O3/c1-16-10-19(8-9-36(16)28(38)18(3)29(30,31)32)23-15-35(4)27-26(23)17(2)22(14-34-27)12-24(37)20-6-7-25(39-5)21(11-20)13-33/h6-7,11,14-16,18-19H,8-10,12H2,1-5H3/t16-,18+,19+/m0/s1
• InChIKey: PSEYHKAKLNLYNY-QXAKKESOSA-N
• XLogP: 5.48
• TPSA: 88.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

The IUPAC name of 5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile (CID 148963064) is 5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile.

What is the SMILES notation for 5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

The canonical SMILES for 5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile is COc1ccc(C(=O)Cc2cnc3c(c([C@@H]4CCN(C(=O)[C@@H](C)C(F)(F)F)[C@@H](C)C4)cn3C)c2C)cc1C#N.

What is the InChIKey of 5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

The InChIKey is PSEYHKAKLNLYNY-QXAKKESOSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c1-16-10-19(8-9-36(16)28(38)18(3)29(30,31)32)23-15-35(4)27-26(23)17(2)22(14-34-27)12-24(37)20-6-7-25(39-5)21(11-20)13-33/h6-7,11,14-16,18-19H,8-10,12H2,1-5H3/t16-,18+,19+/m0/s1.

What are the key properties of 5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile?

5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile has a molecular weight of 540.59 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1,4-dimethyl-3-[(2S,4R)-2-methyl-1-[(2R)-3,3,3-trifluoro-2-methylpropanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]acetyl]-2-methoxybenzonitrile is sourced from PubChem (CID 148963064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).