3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C158H181B3Br3F6IN15O23- — CID 158631288

IUPAC3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)CCCC2.CC(C)(C)OC(=O)N1CCCc2cc(-c3ccc4nccc(C(=O)O)c4c3)ccc21.CC(C)(C)OC(=O)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)N1CCCc2cc(Br)ccc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(O)c1ccnc2ccc(Br)cc12.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCCC4)cc12.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCCN4C(=O)OC(C)(C)C)cc12.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CC[I-]N
InChIInChI=1S/C32H32F2N4O4.C28H25F2N3O2.C24H24N2O4.C20H30BNO4.C14H18BrNO2.C12H24B2O4.C10H6BrNO2.C10H11Br.C8H11F2IN3O/c1-31(2,3)42-30(41)37-15-5-6-22-16-20(8-10-26(22)37)21-7-9-25-24(17-21)23(13-14-36-25)27(39)11-12-29(40)38-19-32(33,34)18-28(38)35-4;1-31-26-16-28(29,30)17-33(26)27(35)11-10-25(34)22-12-13-32-24-9-8-21(15-23(22)24)20-7-6-18-4-2-3-5-19(18)14-20;1-24(2,3)30-23(29)26-12-4-5-17-13-15(7-9-21(17)26)16-6-8-20-19(14-16)18(22(27)28)10-11-25-20;1-18(2,3)24-17(23)22-12-8-9-14-13-15(10-11-16(14)22)21-25-19(4,5)20(6,7)26-21;1-14(2,3)18-13(17)16-8-4-5-10-9-11(15)6-7-12(10)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;11-10-6-5-8-3-1-2-4-9(8)7-10;1-13-6-4-8(9,10)5-14(6)7(15)2-3-11-12/h7-10,13-14,16-17,28H,5-6,11-12,15,18-19H2,1-3H3;6-9,12-15,26H,2-5,10-11,16-17H2;6-11,13-14H,4-5,12H2,1-3H3,(H,27,28);10-11,13H,8-9,12H2,1-7H3;6-7,9H,4-5,8H2,1-3H3;1-8H3;1-5H,(H,13,14);5-7H,1-4H2;6H,2-5,12H2/q;;;;;;;;-1/t28-;26-;;;;;;;6-/m00......0/s1
InChIKeySRMYAESQGAFRHI-PLIXJUKISA-N
MW3171.31 g/mol
LogP31.34
Rot. Bonds18

About 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158631288) has the molecular formula C158H181B3Br3F6IN15O23- and a molecular weight of 3171.31 g/mol. Its IUPAC name is 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158631288
Molecular FormulaC158H181B3Br3F6IN15O23-
Molecular Weight3171.31 g/mol
Exact Mass3167.02
IUPAC Name3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)CCCC2.CC(C)(C)OC(=O)N1CCCc2cc(-c3ccc4nccc(C(=O)O)c4c3)ccc21.CC(C)(C)OC(=O)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)N1CCCc2cc(Br)ccc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(O)c1ccnc2ccc(Br)cc12.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCCC4)cc12.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCCN4C(=O)OC(C)(C)C)cc12.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CC[I-]N
InChIInChI=1S/C32H32F2N4O4.C28H25F2N3O2.C24H24N2O4.C20H30BNO4.C14H18BrNO2.C12H24B2O4.C10H6BrNO2.C10H11Br.C8H11F2IN3O/c1-31(2,3)42-30(41)37-15-5-6-22-16-20(8-10-26(22)37)21-7-9-25-24(17-21)23(13-14-36-25)27(39)11-12-29(40)38-19-32(33,34)18-28(38)35-4;1-31-26-16-28(29,30)17-33(26)27(35)11-10-25(34)22-12-13-32-24-9-8-21(15-23(22)24)20-7-6-18-4-2-3-5-19(18)14-20;1-24(2,3)30-23(29)26-12-4-5-17-13-15(7-9-21(17)26)16-6-8-20-19(14-16)18(22(27)28)10-11-25-20;1-18(2,3)24-17(23)22-12-8-9-14-13-15(10-11-16(14)22)21-25-19(4,5)20(6,7)26-21;1-14(2,3)18-13(17)16-8-4-5-10-9-11(15)6-7-12(10)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;11-10-6-5-8-3-1-2-4-9(8)7-10;1-13-6-4-8(9,10)5-14(6)7(15)2-3-11-12/h7-10,13-14,16-17,28H,5-6,11-12,15,18-19H2,1-3H3;6-9,12-15,26H,2-5,10-11,16-17H2;6-11,13-14H,4-5,12H2,1-3H3,(H,27,28);10-11,13H,8-9,12H2,1-7H3;6-7,9H,4-5,8H2,1-3H3;1-8H3;1-5H,(H,13,14);5-7H,1-4H2;6H,2-5,12H2/q;;;;;;;;-1/t28-;26-;;;;;;;6-/m00......0/s1
InChIKeySRMYAESQGAFRHI-PLIXJUKISA-N
XLogP31.34
TPSA433.87 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms209
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003171.31
LogP ≤ 531.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158631288) is 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1ccc2c(c1)CCCC2.CC(C)(C)OC(=O)N1CCCc2cc(-c3ccc4nccc(C(=O)O)c4c3)ccc21.CC(C)(C)OC(=O)N1CCCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CC(C)(C)OC(=O)N1CCCc2cc(Br)ccc21.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.O=C(O)c1ccnc2ccc(Br)cc12.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCCC4)cc12.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3ccc4c(c3)CCCN4C(=O)OC(C)(C)C)cc12.[C-]#[N+][C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.
What is the InChIKey of 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is SRMYAESQGAFRHI-PLIXJUKISA-N. The full InChI is InChI=1S/C32H32F2N4O4.C28H25F2N3O2.C24H24N2O4.C20H30BNO4.C14H18BrNO2.C12H24B2O4.C10H6BrNO2.C10H11Br.C8H11F2IN3O/c1-31(2,3)42-30(41)37-15-5-6-22-16-20(8-10-26(22)37)21-7-9-25-24(17-21)23(13-14-36-25)27(39)11-12-29(40)38-19-32(33,34)18-28(38)35-4;1-31-26-16-28(29,30)17-33(26)27(35)11-10-25(34)22-12-13-32-24-9-8-21(15-23(22)24)20-7-6-18-4-2-3-5-19(18)14-20;1-24(2,3)30-23(29)26-12-4-5-17-13-15(7-9-21(17)26)16-6-8-20-19(14-16)18(22(27)28)10-11-25-20;1-18(2,3)24-17(23)22-12-8-9-14-13-15(10-11-16(14)22)21-25-19(4,5)20(6,7)26-21;1-14(2,3)18-13(17)16-8-4-5-10-9-11(15)6-7-12(10)16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;11-10-6-5-8-3-1-2-4-9(8)7-10;1-13-6-4-8(9,10)5-14(6)7(15)2-3-11-12/h7-10,13-14,16-17,28H,5-6,11-12,15,18-19H2,1-3H3;6-9,12-15,26H,2-5,10-11,16-17H2;6-11,13-14H,4-5,12H2,1-3H3,(H,27,28);10-11,13H,8-9,12H2,1-7H3;6-7,9H,4-5,8H2,1-3H3;1-8H3;1-5H,(H,13,14);5-7H,1-4H2;6H,2-5,12H2/q;;;;;;;;-1/t28-;26-;;;;;;;6-/m00......0/s1.
What are the key properties of 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 3171.31 g/mol, XLogP of 31.34, 18 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoiodanuidyl-1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]propan-1-one;6-bromoquinoline-4-carboxylic acid;6-bromo-1,2,3,4-tetrahydronaphthalene;tert-butyl 6-bromo-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-[4-[4-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-oxobutanoyl]quinolin-6-yl]-3,4-dihydro-2H-quinoline-1-carboxylate;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;1-[(2R)-4,4-difluoro-2-isocyanopyrrolidin-1-yl]-4-[6-(5,6,7,8-tetrahydronaphthalen-2-yl)quinolin-4-yl]butane-1,4-dione;6-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinolin-6-yl]quinoline-4-carboxylic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158631288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).