7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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 — IUPAC name, SMILES, InChIKey & properties

Name: 7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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

7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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 (PubChem CID 158136497) has the molecular formula C78H64Br2Cl4F8N14O4 and a molecular weight of 1715.07 g/mol. Its IUPAC name is 7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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.

Molecular Properties

Compound Name	7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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
PubChem CID	158136497
Molecular Formula	C78H64Br2Cl4F8N14O4
Molecular Weight	1715.07 g/mol
Exact Mass	1710.22
IUPAC Name	7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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
SMILES	C#Cc1ccc(-c2ccc(Cl)c3cnn(C)c23)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.C#Cc1ccc(-c2ccc(Cl)c3cnn(C)c23)c([C@@H](N)Cc2cc(F)cc(F)c2)n1.Cn1nc(N)c2c(Cl)ccc(Br)c21.Cn1ncc2c(Cl)ccc(Br)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21
InChI	InChI=1S/C29H26ClF2N3O2.C23H17ClF2N4.C10H8F4N2O2.C8H7BrClN3.C8H6BrClN2/c1-6-21-7-8-22(23-9-10-25(30)24-16-33-35(5)28(23)24)27(34-21)18(14-26(36)37-29(2,3)4)11-17-12-19(31)15-20(32)13-17;1-3-16-4-5-17(18-6-7-20(24)19-12-28-30(2)23(18)19)22(29-16)21(27)10-13-8-14(25)11-15(26)9-13;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-13-7-4(9)2-3-5(10)6(7)8(11)12-13;1-12-8-5(4-11-12)7(10)3-2-6(8)9/h1,7-10,12-13,15-16,18H,11,14H2,2-5H3;1,4-9,11-12,21H,10,27H2,2H3;3-4,9H,1-2H2,(H,17,18);2-3H,1H3,(H2,11,12);2-4H,1H3/t18-;21-;3-,4+;;/m100../s1
InChIKey	FTKIAMUFHUIRMR-FFCASUNLSA-N
XLogP	19.07
TPSA	230.52 Å²
H-Bond Donors	3
H-Bond Acceptors	17
Rotatable Bonds	13
Heavy Atoms	110
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.07
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Analyze 7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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?

The IUPAC name of 7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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 (CID 158136497) is 7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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.

What is the SMILES notation for 7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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?

The canonical SMILES for 7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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 is C#Cc1ccc(-c2ccc(Cl)c3cnn(C)c23)c([C@@H](CC(=O)OC(C)(C)C)Cc2cc(F)cc(F)c2)n1.C#Cc1ccc(-c2ccc(Cl)c3cnn(C)c23)c([C@@H](N)Cc2cc(F)cc(F)c2)n1.Cn1nc(N)c2c(Cl)ccc(Br)c21.Cn1ncc2c(Cl)ccc(Br)c21.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.

What is the InChIKey of 7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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?

The InChIKey is FTKIAMUFHUIRMR-FFCASUNLSA-N. The full InChI is InChI=1S/C29H26ClF2N3O2.C23H17ClF2N4.C10H8F4N2O2.C8H7BrClN3.C8H6BrClN2/c1-6-21-7-8-22(23-9-10-25(30)24-16-33-35(5)28(23)24)27(34-21)18(14-26(36)37-29(2,3)4)11-17-12-19(31)15-20(32)13-17;1-3-16-4-5-17(18-6-7-20(24)19-12-28-30(2)23(18)19)22(29-16)21(27)10-13-8-14(25)11-15(26)9-13;11-9(12)7-6-3-1-4(3)10(13,14)8(6)16(15-7)2-5(17)18;1-13-7-4(9)2-3-5(10)6(7)8(11)12-13;1-12-8-5(4-11-12)7(10)3-2-6(8)9/h1,7-10,12-13,15-16,18H,11,14H2,2-5H3;1,4-9,11-12,21H,10,27H2,2H3;3-4,9H,1-2H2,(H,17,18);2-3H,1H3,(H2,11,12);2-4H,1H3/t18-;21-;3-,4+;;/m100../s1.

What are the key properties of 7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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?

Where does this data come from?

All data for 7-bromo-4-chloro-1-methylindazol-3-amine;7-bromo-4-chloro-1-methylindazole;tert-butyl (3R)-3-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine;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 is sourced from PubChem (CID 158136497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).