4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid

C31H35F5N2O3 — CID 122676591

About 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid

4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 122676591) has the molecular formula C31H35F5N2O3 and a molecular weight of 578.62 g/mol. Its IUPAC name is 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
• PubChem CID: 122676591
• Molecular Formula: C31H35F5N2O3
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.26
• IUPAC Name: 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
• SMILES: CN1CC2N(C(=O)C3(C)CCC(C(=O)O)CC3)CCC2(Cc2ccc(F)cc2)c2ccc(C(C)(F)C(F)(F)F)cc21
• InChI: InChI=1S/C31H35F5N2O3/c1-28(12-10-20(11-13-28)26(39)40)27(41)38-15-14-30(17-19-4-7-22(32)8-5-19)23-9-6-21(29(2,33)31(34,35)36)16-24(23)37(3)18-25(30)38/h4-9,16,20,25H,10-15,17-18H2,1-3H3,(H,39,40)
• InChIKey: MGUPLRNQFCSWLV-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid (CID 122676591) is 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid is CN1CC2N(C(=O)C3(C)CCC(C(=O)O)CC3)CCC2(Cc2ccc(F)cc2)c2ccc(C(C)(F)C(F)(F)F)cc21.

What is the InChIKey of 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid?

The InChIKey is MGUPLRNQFCSWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F5N2O3/c1-28(12-10-20(11-13-28)26(39)40)27(41)38-15-14-30(17-19-4-7-22(32)8-5-19)23-9-6-21(29(2,33)31(34,35)36)16-24(23)37(3)18-25(30)38/h4-9,16,20,25H,10-15,17-18H2,1-3H3,(H,39,40).

What are the key properties of 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid?

4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 578.62 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9b-[(4-fluorophenyl)methyl]-5-methyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3a,4-tetrahydropyrrolo[2,3-c]quinoline-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 122676591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).