4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid

C92H91BCl2F10N10O11 — CID 161111606

IUPAC4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid
SMILESCC(C)(O)C#Cc1ccc(B(O)O)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.Cn1ncc2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.Cn1ncc2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C32H32ClF2N3O3.C26H23ClF2N4O.C24H28BF2NO5.C10H8F4N2O2/c1-31(2,3)41-28(39)16-20(13-19-14-21(34)17-22(35)15-19)29-24(8-7-23(37-29)11-12-32(4,5)40)25-9-10-27(33)26-18-36-38(6)30(25)26;1-26(2,34)9-8-18-4-5-19(20-6-7-22(27)21-14-31-33(3)25(20)21)24(32-18)23(30)12-15-10-16(28)13-17(29)11-15;1-23(2,3)33-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25(31)32)7-6-19(28-22)8-9-24(4,5)30;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h7-10,14-15,17-18,20,40H,13,16H2,1-6H3;4-7,10-11,13-14,23,34H,12,30H2,1-3H3;6-7,11-12,14,16,30-32H,10,13H2,1-5H3;3-4,9H,1-2H2,(H,17,18)/t20-;23-;16-;3-,4+/m1010/s1
InChIKeyUJTLRZPRJHTPJD-SPJVXAIDSA-N
MW1784.50 g/mol
LogP16.01
Rot. Bonds19

About 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid

4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid (PubChem CID 161111606) has the molecular formula C92H91BCl2F10N10O11 and a molecular weight of 1784.50 g/mol. Its IUPAC name is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid
PubChem CID161111606
Molecular FormulaC92H91BCl2F10N10O11
Molecular Weight1784.50 g/mol
Exact Mass1782.62
IUPAC Name4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid
SMILESCC(C)(O)C#Cc1ccc(B(O)O)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.Cn1ncc2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.Cn1ncc2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChIInChI=1S/C32H32ClF2N3O3.C26H23ClF2N4O.C24H28BF2NO5.C10H8F4N2O2/c1-31(2,3)41-28(39)16-20(13-19-14-21(34)17-22(35)15-19)29-24(8-7-23(37-29)11-12-32(4,5)40)25-9-10-27(33)26-18-36-38(6)30(25)26;1-26(2,34)9-8-18-4-5-19(20-6-7-22(27)21-14-31-33(3)25(20)21)24(32-18)23(30)12-15-10-16(28)13-17(29)11-15;1-23(2,3)33-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25(31)32)7-6-19(28-22)8-9-24(4,5)30;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h7-10,14-15,17-18,20,40H,13,16H2,1-6H3;4-7,10-11,13-14,23,34H,12,30H2,1-3H3;6-7,11-12,14,16,30-32H,10,13H2,1-5H3;3-4,9H,1-2H2,(H,17,18)/t20-;23-;16-;3-,4+/m1010/s1
InChIKeyUJTLRZPRJHTPJD-SPJVXAIDSA-N
XLogP16.01
TPSA309.20 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001784.50
LogP ≤ 516.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid?
The IUPAC name of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid (CID 161111606) is 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid?
The canonical SMILES for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid is CC(C)(O)C#Cc1ccc(B(O)O)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.Cn1ncc2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.Cn1ncc2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](N)Cc3cc(F)cc(F)c3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.
What is the InChIKey of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid?
The InChIKey is UJTLRZPRJHTPJD-SPJVXAIDSA-N. The full InChI is InChI=1S/C32H32ClF2N3O3.C26H23ClF2N4O.C24H28BF2NO5.C10H8F4N2O2/c1-31(2,3)41-28(39)16-20(13-19-14-21(34)17-22(35)15-19)29-24(8-7-23(37-29)11-12-32(4,5)40)25-9-10-27(33)26-18-36-38(6)30(25)26;1-26(2,34)9-8-18-4-5-19(20-6-7-22(27)21-14-31-33(3)25(20)21)24(32-18)23(30)12-15-10-16(28)13-17(29)11-15;1-23(2,3)33-21(29)13-16(10-15-11-17(26)14-18(27)12-15)22-20(25(31)32)7-6-19(28-22)8-9-24(4,5)30;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18/h7-10,14-15,17-18,20,40H,13,16H2,1-6H3;4-7,10-11,13-14,23,34H,12,30H2,1-3H3;6-7,11-12,14,16,30-32H,10,13H2,1-5H3;3-4,9H,1-2H2,(H,17,18)/t20-;23-;16-;3-,4+/m1010/s1.
What are the key properties of 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid?
4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid has a molecular weight of 1784.50 g/mol, XLogP of 16.01, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-(4-chloro-1-methylindazol-7-yl)-2-pyridinyl]-2-methylbut-3-yn-2-ol;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid;[2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 161111606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).