3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

C33H35F3N4O2 — CID 146799785

About 3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile

3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (PubChem CID 146799785) has the molecular formula C33H35F3N4O2 and a molecular weight of 576.66 g/mol. Its IUPAC name is 3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• PubChem CID: 146799785
• Molecular Formula: C33H35F3N4O2
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.27
• IUPAC Name: 3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile
• SMILES: Cn1cc(C2CCN(C(=O)C3C[C@H]4CCCC[C@H]4C3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21
• InChI: InChI=1S/C33H35F3N4O2/c1-39-19-27(21-9-11-40(12-10-21)32(42)25-14-22-6-2-3-7-23(22)15-25)29-30(33(34,35)36)26(18-38-31(29)39)16-28(41)24-8-4-5-20(13-24)17-37/h4-5,8,13,18-19,21-23,25H,2-3,6-7,9-12,14-16H2,1H3/t22-,23+,25?
• InChIKey: RXRAGGQXMJHREW-HCGNOCCLSA-N
• XLogP: 6.81
• TPSA: 78.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The IUPAC name of 3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile (CID 146799785) is 3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile.

What is the SMILES notation for 3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The canonical SMILES for 3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is Cn1cc(C2CCN(C(=O)C3C[C@H]4CCCC[C@H]4C3)CC2)c2c(C(F)(F)F)c(CC(=O)c3cccc(C#N)c3)cnc21.

What is the InChIKey of 3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

The InChIKey is RXRAGGQXMJHREW-HCGNOCCLSA-N. The full InChI is InChI=1S/C33H35F3N4O2/c1-39-19-27(21-9-11-40(12-10-21)32(42)25-14-22-6-2-3-7-23(22)15-25)29-30(33(34,35)36)26(18-38-31(29)39)16-28(41)24-8-4-5-20(13-24)17-37/h4-5,8,13,18-19,21-23,25H,2-3,6-7,9-12,14-16H2,1H3/t22-,23+,25?.

What are the key properties of 3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile?

3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile has a molecular weight of 576.66 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[1-[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-2-carbonyl]piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]acetyl]benzonitrile is sourced from PubChem (CID 146799785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).