(1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid

C29H31F5N2O5S — CID 147212990

About (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid

(1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 147212990) has the molecular formula C29H31F5N2O5S and a molecular weight of 614.63 g/mol. Its IUPAC name is (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid
• PubChem CID: 147212990
• Molecular Formula: C29H31F5N2O5S
• Molecular Weight: 614.63 g/mol
• Exact Mass: 614.19
• IUPAC Name: (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid
• SMILES: C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ncc(C(C)(F)C(F)(F)F)cc3CCC12
• InChI: InChI=1S/C29H31F5N2O5S/c1-16-13-18(26(38)39)3-9-22(16)25(37)36-12-11-28(42(40,41)21-7-5-20(30)6-8-21)23(36)10-4-17-14-19(15-35-24(17)28)27(2,31)29(32,33)34/h5-8,14-16,18,22-23H,3-4,9-13H2,1-2H3,(H,38,39)/t16-,18+,22+,23?,27?,28?/m0/s1
• InChIKey: CFOHRDCVSQUCSC-PXIOAAJHSA-N
• XLogP: 5.32
• TPSA: 104.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid?

The IUPAC name of (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid (CID 147212990) is (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid is C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ncc(C(C)(F)C(F)(F)F)cc3CCC12.

What is the InChIKey of (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid?

The InChIKey is CFOHRDCVSQUCSC-PXIOAAJHSA-N. The full InChI is InChI=1S/C29H31F5N2O5S/c1-16-13-18(26(38)39)3-9-22(16)25(37)36-12-11-28(42(40,41)21-7-5-20(30)6-8-21)23(36)10-4-17-14-19(15-35-24(17)28)27(2,31)29(32,33)34/h5-8,14-16,18,22-23H,3-4,9-13H2,1-2H3,(H,38,39)/t16-,18+,22+,23?,27?,28?/m0/s1.

What are the key properties of (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid?

(1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 614.63 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4R)-4-[9a-(4-fluorophenyl)sulfonyl-3-(1,1,1,2-tetrafluoropropan-2-yl)-6,6a,8,9-tetrahydro-5H-pyrrolo[2,3-h]quinoline-7-carbonyl]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 147212990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).