7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride

C80H79Br4Cl2F2N17O15 — CID 159222632

IUPAC7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cccc(Br)c21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cccc(C#N)c21.Cl.N#Cc1cccc2c(C(N)=O)nn(CC(=O)O)c12.NC(=O)c1[nH]nc2c(Br)cccc12.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.O=C(O)c1[nH]nc2c(Br)cccc12
InChIInChI=1S/C18H16ClF2NO.C15H16N4O3.C14H16BrN3O3.C11H8N4O3.C8H6BrN3O.C8H5BrN2O2.C6H11BrO2.ClH/c19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-15(2,3)22-11(20)8-19-13-9(7-16)5-4-6-10(13)12(18-19)14(17)21;1-14(2,3)21-10(19)7-18-12-8(5-4-6-9(12)15)11(17-18)13(16)20;12-4-6-2-1-3-7-9(11(13)18)14-15(10(6)7)5-8(16)17;9-5-3-1-2-4-6(5)11-12-7(4)8(10)13;9-5-3-1-2-4-6(5)10-11-7(4)8(12)13;1-6(2,3)9-5(8)4-7;/h1-7,12,16,22H,8-10H2;4-6H,8H2,1-3H3,(H2,17,21);4-6H,7H2,1-3H3,(H2,16,20);1-3H,5H2,(H2,13,18)(H,16,17);1-3H,(H2,10,13)(H,11,12);1-3H,(H,10,11)(H,12,13);4H2,1-3H3;1H/t12-,16+;;;;;;;/m1......./s1
InChIKeyKKAQCLNXOCZPMN-DZQXUNSXSA-N
MW1947.13 g/mol
LogP13.23
Rot. Bonds16

About 7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride

7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride (PubChem CID 159222632) has the molecular formula C80H79Br4Cl2F2N17O15 and a molecular weight of 1947.13 g/mol. Its IUPAC name is 7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride
PubChem CID159222632
Molecular FormulaC80H79Br4Cl2F2N17O15
Molecular Weight1947.13 g/mol
Exact Mass1941.20
IUPAC Name7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride
SMILESCC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cccc(Br)c21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cccc(C#N)c21.Cl.N#Cc1cccc2c(C(N)=O)nn(CC(=O)O)c12.NC(=O)c1[nH]nc2c(Br)cccc12.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.O=C(O)c1[nH]nc2c(Br)cccc12
InChIInChI=1S/C18H16ClF2NO.C15H16N4O3.C14H16BrN3O3.C11H8N4O3.C8H6BrN3O.C8H5BrN2O2.C6H11BrO2.ClH/c19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-15(2,3)22-11(20)8-19-13-9(7-16)5-4-6-10(13)12(18-19)14(17)21;1-14(2,3)21-10(19)7-18-12-8(5-4-6-9(12)15)11(17-18)13(16)20;12-4-6-2-1-3-7-9(11(13)18)14-15(10(6)7)5-8(16)17;9-5-3-1-2-4-6(5)11-12-7(4)8(10)13;9-5-3-1-2-4-6(5)10-11-7(4)8(12)13;1-6(2,3)9-5(8)4-7;/h1-7,12,16,22H,8-10H2;4-6H,8H2,1-3H3,(H2,17,21);4-6H,7H2,1-3H3,(H2,16,20);1-3H,5H2,(H2,13,18)(H,16,17);1-3H,(H2,10,13)(H,11,12);1-3H,(H,10,11)(H,12,13);4H2,1-3H3;1H/t12-,16+;;;;;;;/m1......./s1
InChIKeyKKAQCLNXOCZPMN-DZQXUNSXSA-N
XLogP13.23
TPSA513.36 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001947.13
LogP ≤ 513.23
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride?
The IUPAC name of 7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride (CID 159222632) is 7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride.
What is the SMILES notation for 7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride?
The canonical SMILES for 7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride is CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cccc(Br)c21.CC(C)(C)OC(=O)Cn1nc(C(N)=O)c2cccc(C#N)c21.Cl.N#Cc1cccc2c(C(N)=O)nn(CC(=O)O)c12.NC(=O)c1[nH]nc2c(Br)cccc12.O=C(Cc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.O=C(O)c1[nH]nc2c(Br)cccc12.
What is the InChIKey of 7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride?
The InChIKey is KKAQCLNXOCZPMN-DZQXUNSXSA-N. The full InChI is InChI=1S/C18H16ClF2NO.C15H16N4O3.C14H16BrN3O3.C11H8N4O3.C8H6BrN3O.C8H5BrN2O2.C6H11BrO2.ClH/c19-15-7-2-1-5-13(15)14-6-3-4-11(18(14)21)8-17(23)16-9-12(20)10-22-16;1-15(2,3)22-11(20)8-19-13-9(7-16)5-4-6-10(13)12(18-19)14(17)21;1-14(2,3)21-10(19)7-18-12-8(5-4-6-9(12)15)11(17-18)13(16)20;12-4-6-2-1-3-7-9(11(13)18)14-15(10(6)7)5-8(16)17;9-5-3-1-2-4-6(5)11-12-7(4)8(10)13;9-5-3-1-2-4-6(5)10-11-7(4)8(12)13;1-6(2,3)9-5(8)4-7;/h1-7,12,16,22H,8-10H2;4-6H,8H2,1-3H3,(H2,17,21);4-6H,7H2,1-3H3,(H2,16,20);1-3H,5H2,(H2,13,18)(H,16,17);1-3H,(H2,10,13)(H,11,12);1-3H,(H,10,11)(H,12,13);4H2,1-3H3;1H/t12-,16+;;;;;;;/m1......./s1.
What are the key properties of 7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride?
7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride has a molecular weight of 1947.13 g/mol, XLogP of 13.23, 16 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2H-indazole-3-carboxamide;7-bromo-2H-indazole-3-carboxylic acid;tert-butyl 2-bromoacetate;tert-butyl 2-(7-bromo-3-carbamoylindazol-1-yl)acetate;tert-butyl 2-(3-carbamoyl-7-cyanoindazol-1-yl)acetate;2-(3-carbamoyl-7-cyanoindazol-1-yl)acetic acid;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 159222632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).