tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne

C121H127Br3Cl2F12N12O8 — CID 161439013

About tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne

tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne (PubChem CID 161439013) has the molecular formula C121H127Br3Cl2F12N12O8 and a molecular weight of 2416.02 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne
• PubChem CID: 161439013
• Molecular Formula: C121H127Br3Cl2F12N12O8
• Molecular Weight: 2416.02 g/mol
• Exact Mass: 2410.66
• IUPAC Name: tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne
• SMILES: C#CC(C)(C)C.CC(C)(C)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)C)ccc1-c1ccc(Cl)c2c(N)nn(C)c12.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)nc3[C@@H](CC(=O)OC(C)(C)C)Cc3cc(F)cc(F)c3)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
• InChI: InChI=1S/C33H35ClF2N4O2.C28H27ClF2N4.C25H28BrF2NO2.C19H19Br2F2NO2.C10H8F4N2O2.C6H10/c1-32(2,3)13-12-23-8-9-24(25-10-11-26(34)28-30(25)40(7)39-31(28)37)29(38-23)20(17-27(41)42-33(4,5)6)14-19-15-21(35)18-22(36)16-19;1-16(12-17-13-18(30)15-19(31)14-17)25-21(7-6-20(33-25)10-11-28(2,3)4)22-8-9-23(29)24-26(22)35(5)34-27(24)32;1-24(2,3)10-9-20-7-8-21(26)23(29-20)17(14-22(30)31-25(4,5)6)11-16-12-18(27)15-19(28)13-16;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-5-6(2,3)4/h8-11,15-16,18,20H,14,17H2,1-7H3,(H2,37,39);6-9,13-16H,12H2,1-5H3,(H2,32,34);7-8,12-13,15,17H,11,14H2,1-6H3;4-5,7-8,10,12H,6,9H2,1-3H3;3-4,9H,1-2H2,(H,17,18);1H,2-4H3/t20-;;17-;12-;3-,4+;/m1.110./s1
• InChIKey: VZAGJXZNJBDPSE-AMNINPFWSA-N
• XLogP: 30.80
• TPSA: 273.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2416.02
LogP ≤ 5	30.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne?

The IUPAC name of tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne (CID 161439013) is tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne.

What is the SMILES notation for tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne?

The canonical SMILES for tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne is C#CC(C)(C)C.CC(C)(C)C#Cc1ccc(Br)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)C)ccc1-c1ccc(Cl)c2c(N)nn(C)c12.Cn1nc(N)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)C)nc3[C@@H](CC(=O)OC(C)(C)C)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 tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne?

The InChIKey is VZAGJXZNJBDPSE-AMNINPFWSA-N. The full InChI is InChI=1S/C33H35ClF2N4O2.C28H27ClF2N4.C25H28BrF2NO2.C19H19Br2F2NO2.C10H8F4N2O2.C6H10/c1-32(2,3)13-12-23-8-9-24(25-10-11-26(34)28-30(25)40(7)39-31(28)37)29(38-23)20(17-27(41)42-33(4,5)6)14-19-15-21(35)18-22(36)16-19;1-16(12-17-13-18(30)15-19(31)14-17)25-21(7-6-20(33-25)10-11-28(2,3)4)22-8-9-23(29)24-26(22)35(5)34-27(24)32;1-24(2,3)10-9-20-7-8-21(26)23(29-20)17(14-22(30)31-25(4,5)6)11-16-12-18(27)15-19(28)13-16;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-5-6(2,3)4/h8-11,15-16,18,20H,14,17H2,1-7H3,(H2,37,39);6-9,13-16H,12H2,1-5H3,(H2,32,34);7-8,12-13,15,17H,11,14H2,1-6H3;4-5,7-8,10,12H,6,9H2,1-3H3;3-4,9H,1-2H2,(H,17,18);1H,2-4H3/t20-;;17-;12-;3-,4+;/m1.110./s1.

What are the key properties of tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne?

tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne has a molecular weight of 2416.02 g/mol, XLogP of 30.80, 23 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-[3-bromo-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;4-chloro-7-[2-[1-(3,5-difluorophenyl)propan-2-yl]-6-(3,3-dimethylbut-1-ynyl)-3-pyridinyl]-1-methylindazol-3-amine;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;3,3-dimethylbut-1-yne is sourced from PubChem (CID 161439013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).