(7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C₁₁₁H₁₂₄F₁₂N₁₄O₈S — CID 158717756

About (7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 158717756) has the molecular formula C₁₁₁H₁₂₄F₁₂N₁₄O₈S and a molecular weight of 2042.35 g/mol. Its IUPAC name is (7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 158717756
• Molecular Formula: C₁₁₁H₁₂₄F₁₂N₁₄O₈S
• Molecular Weight: 2042.35 g/mol
• Exact Mass: 2040.93
• IUPAC Name: (7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: C=C(OC)C1(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CCOCC1.CC(C)[C@H]1c2ncc(C(=O)N[C@@H]3c4ccccc4C[C@H]3C)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)N[C@H]3c4ccccc4C[C@@H]3C)cc2CN1Cc1ccc(C(F)(F)F)cc1.CCS(=O)(=O)N=CC(=CN)CNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C
• InChI: InChI=1S/2C29H30F3N3O.C28H34F3N3O3.C25H30F3N5O3S/c2*1-17(2)27-26-22(16-35(27)15-19-8-10-23(11-9-19)29(30,31)32)13-21(14-33-26)28(36)34-25-18(3)12-20-6-4-5-7-24(20)25;1-18(2)25-24-22(16-34(25)15-20-5-7-23(8-6-20)28(29,30)31)13-21(14-32-24)26(35)33-17-27(19(3)36-4)9-11-37-12-10-27;1-4-37(35,36)32-12-18(10-29)11-31-24(34)19-9-20-15-33(23(16(2)3)22(20)30-13-19)14-17-5-7-21(8-6-17)25(26,27)28/h2*4-11,13-14,17-18,25,27H,12,15-16H2,1-3H3,(H,34,36);5-8,13-14,18,25H,3,9-12,15-17H2,1-2,4H3,(H,33,35);5-10,12-13,16,23H,4,11,14-15,29H2,1-3H3,(H,31,34)/t18-,25+,27+;18-,25+,27-;25-;23-/m1000/s1
• InChIKey: KDHXNBHTNAIFLK-DGNAWSIRSA-N
• XLogP: 22.26
• TPSA: 271.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2042.35
LogP ≤ 5	22.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of (7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 158717756) is (7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is C=C(OC)C1(CNC(=O)c2cnc3c(c2)CN(Cc2ccc(C(F)(F)F)cc2)[C@H]3C(C)C)CCOCC1.CC(C)[C@H]1c2ncc(C(=O)N[C@@H]3c4ccccc4C[C@H]3C)cc2CN1Cc1ccc(C(F)(F)F)cc1.CC(C)[C@H]1c2ncc(C(=O)N[C@H]3c4ccccc4C[C@@H]3C)cc2CN1Cc1ccc(C(F)(F)F)cc1.CCS(=O)(=O)N=CC(=CN)CNC(=O)c1cnc2c(c1)CN(Cc1ccc(C(F)(F)F)cc1)[C@H]2C(C)C.

What is the InChIKey of (7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is KDHXNBHTNAIFLK-DGNAWSIRSA-N. The full InChI is InChI=1S/2C29H30F3N3O.C28H34F3N3O3.C25H30F3N5O3S/c2*1-17(2)27-26-22(16-35(27)15-19-8-10-23(11-9-19)29(30,31)32)13-21(14-33-26)28(36)34-25-18(3)12-20-6-4-5-7-24(20)25;1-18(2)25-24-22(16-34(25)15-20-5-7-23(8-6-20)28(29,30)31)13-21(14-32-24)26(35)33-17-27(19(3)36-4)9-11-37-12-10-27;1-4-37(35,36)32-12-18(10-29)11-31-24(34)19-9-20-15-33(23(16(2)3)22(20)30-13-19)14-17-5-7-21(8-6-17)25(26,27)28/h2*4-11,13-14,17-18,25,27H,12,15-16H2,1-3H3,(H,34,36);5-8,13-14,18,25H,3,9-12,15-17H2,1-2,4H3,(H,33,35);5-10,12-13,16,23H,4,11,14-15,29H2,1-3H3,(H,31,34)/t18-,25+,27+;18-,25+,27-;25-;23-/m1000/s1.

What are the key properties of (7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

(7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 2042.35 g/mol, XLogP of 22.26, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[3-amino-2-(ethylsulfonyliminomethyl)prop-2-enyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[[4-(1-methoxyethenyl)oxan-4-yl]methyl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1S,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide;(7S)-N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 158717756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158717756 — identifiers, structure, computed properties (public domain)

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