[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid

C110H90F6N14O15S3 — CID 162240207

IUPAC[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid
SMILESCCOC(=O)C1=Cc2ccc(F)cc2C1.CCOC(=O)c1cc2ccc(F)cc2n1S(=O)(=O)c1ccccc1.CN(C)/C=C(\C#N)C(=O)c1cc2ccc(F)cc2n1S(=O)(=O)c1ccccc1.N#CCC(=O)c1cc2ccc(F)cc2n1S(=O)(=O)c1ccccc1.NCc1ccc2nc(C3CC3)[nH]c2c1.Nc1c(C(=O)C2=Cc3ccc(F)cc3C2)cnn1-c1ccc2nc(C3CC3)[nH]c2c1.O=C(O)C1=Cc2ccc(F)cc2C1
InChIInChI=1S/C23H18FN5O.C20H16FN3O3S.C17H11FN2O3S.C17H14FNO4S.C12H11FO2.C11H13N3.C10H7FO2/c24-16-4-3-13-7-15(8-14(13)9-16)21(30)18-11-26-29(22(18)25)17-5-6-19-20(10-17)28-23(27-19)12-1-2-12;1-23(2)13-15(12-22)20(25)19-10-14-8-9-16(21)11-18(14)24(19)28(26,27)17-6-4-3-5-7-17;18-13-7-6-12-10-16(17(21)8-9-19)20(15(12)11-13)24(22,23)14-4-2-1-3-5-14;1-2-23-17(20)16-10-12-8-9-13(18)11-15(12)19(16)24(21,22)14-6-4-3-5-7-14;1-2-15-12(14)10-5-8-3-4-11(13)7-9(8)6-10;12-6-7-1-4-9-10(5-7)14-11(13-9)8-2-3-8;11-9-2-1-6-3-8(10(12)13)4-7(6)5-9/h3-7,9-12H,1-2,8,25H2,(H,27,28);3-11,13H,1-2H3;1-7,10-11H,8H2;3-11H,2H2,1H3;3-5,7H,2,6H2,1H3;1,4-5,8H,2-3,6,12H2,(H,13,14);1-3,5H,4H2,(H,12,13)/b;15-13+;;;;;
InChIKeyZWPGTGOTEPLZBK-UPPGOODGSA-N
MW2058.20 g/mol
LogP19.72
Rot. Bonds22

About [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid

[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid (PubChem CID 162240207) has the molecular formula C110H90F6N14O15S3 and a molecular weight of 2058.20 g/mol. Its IUPAC name is [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid.

Molecular Properties

Compound Name[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid
PubChem CID162240207
Molecular FormulaC110H90F6N14O15S3
Molecular Weight2058.20 g/mol
Exact Mass2056.58
IUPAC Name[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid
SMILESCCOC(=O)C1=Cc2ccc(F)cc2C1.CCOC(=O)c1cc2ccc(F)cc2n1S(=O)(=O)c1ccccc1.CN(C)/C=C(\C#N)C(=O)c1cc2ccc(F)cc2n1S(=O)(=O)c1ccccc1.N#CCC(=O)c1cc2ccc(F)cc2n1S(=O)(=O)c1ccccc1.NCc1ccc2nc(C3CC3)[nH]c2c1.Nc1c(C(=O)C2=Cc3ccc(F)cc3C2)cnn1-c1ccc2nc(C3CC3)[nH]c2c1.O=C(O)C1=Cc2ccc(F)cc2C1
InChIInChI=1S/C23H18FN5O.C20H16FN3O3S.C17H11FN2O3S.C17H14FNO4S.C12H11FO2.C11H13N3.C10H7FO2/c24-16-4-3-13-7-15(8-14(13)9-16)21(30)18-11-26-29(22(18)25)17-5-6-19-20(10-17)28-23(27-19)12-1-2-12;1-23(2)13-15(12-22)20(25)19-10-14-8-9-16(21)11-18(14)24(19)28(26,27)17-6-4-3-5-7-17;18-13-7-6-12-10-16(17(21)8-9-19)20(15(12)11-13)24(22,23)14-4-2-1-3-5-14;1-2-23-17(20)16-10-12-8-9-13(18)11-15(12)19(16)24(21,22)14-6-4-3-5-7-14;1-2-15-12(14)10-5-8-3-4-11(13)7-9(8)6-10;12-6-7-1-4-9-10(5-7)14-11(13-9)8-2-3-8;11-9-2-1-6-3-8(10(12)13)4-7(6)5-9/h3-7,9-12H,1-2,8,25H2,(H,27,28);3-11,13H,1-2H3;1-7,10-11H,8H2;3-11H,2H2,1H3;3-5,7H,2,6H2,1H3;1,4-5,8H,2-3,6,12H2,(H,13,14);1-3,5H,4H2,(H,12,13)/b;15-13+;;;;;
InChIKeyZWPGTGOTEPLZBK-UPPGOODGSA-N
XLogP19.72
TPSA436.36 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002058.20
LogP ≤ 519.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid with MolForge

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Related Compounds

[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]methanone
CID 126608467
[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone
CID 159296700
[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-(1-ethylpyrazol-4-yl)-1H-inden-2-yl]methanone
CID 159399332
(Z)-2-[1-(benzenesulfonyl)-5-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 135144303
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-inden-2-yl]methanone
CID 159988683
(Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 135144289
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5H-cyclopenta[f][1,3]benzodioxol-6-yl)methanone
CID 158491317
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-butoxy-1H-inden-2-yl)methanone
CID 160624986
[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(4-morpholin-4-yl-1H-inden-2-yl)methanone
CID 158528853
(6-bromo-1-phenylsulfanylindol-2-yl)-[1-(2-cyclopropyl-3H-benzimidazol-5-yl)-5-(methylamino)pyrazol-4-yl]methanone
CID 145260362
2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 148816962
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid?
The IUPAC name of [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid (CID 162240207) is [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid.
What is the SMILES notation for [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid?
The canonical SMILES for [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid is CCOC(=O)C1=Cc2ccc(F)cc2C1.CCOC(=O)c1cc2ccc(F)cc2n1S(=O)(=O)c1ccccc1.CN(C)/C=C(\C#N)C(=O)c1cc2ccc(F)cc2n1S(=O)(=O)c1ccccc1.N#CCC(=O)c1cc2ccc(F)cc2n1S(=O)(=O)c1ccccc1.NCc1ccc2nc(C3CC3)[nH]c2c1.Nc1c(C(=O)C2=Cc3ccc(F)cc3C2)cnn1-c1ccc2nc(C3CC3)[nH]c2c1.O=C(O)C1=Cc2ccc(F)cc2C1.
What is the InChIKey of [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid?
The InChIKey is ZWPGTGOTEPLZBK-UPPGOODGSA-N. The full InChI is InChI=1S/C23H18FN5O.C20H16FN3O3S.C17H11FN2O3S.C17H14FNO4S.C12H11FO2.C11H13N3.C10H7FO2/c24-16-4-3-13-7-15(8-14(13)9-16)21(30)18-11-26-29(22(18)25)17-5-6-19-20(10-17)28-23(27-19)12-1-2-12;1-23(2)13-15(12-22)20(25)19-10-14-8-9-16(21)11-18(14)24(19)28(26,27)17-6-4-3-5-7-17;18-13-7-6-12-10-16(17(21)8-9-19)20(15(12)11-13)24(22,23)14-4-2-1-3-5-14;1-2-23-17(20)16-10-12-8-9-13(18)11-15(12)19(16)24(21,22)14-6-4-3-5-7-14;1-2-15-12(14)10-5-8-3-4-11(13)7-9(8)6-10;12-6-7-1-4-9-10(5-7)14-11(13-9)8-2-3-8;11-9-2-1-6-3-8(10(12)13)4-7(6)5-9/h3-7,9-12H,1-2,8,25H2,(H,27,28);3-11,13H,1-2H3;1-7,10-11H,8H2;3-11H,2H2,1H3;3-5,7H,2,6H2,1H3;1,4-5,8H,2-3,6,12H2,(H,13,14);1-3,5H,4H2,(H,12,13)/b;15-13+;;;;;.
What are the key properties of [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid?
[5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid has a molecular weight of 2058.20 g/mol, XLogP of 19.72, 22 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(2-cyclopropyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(6-fluoro-1H-inden-2-yl)methanone;(E)-2-[1-(benzenesulfonyl)-6-fluoroindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;3-[1-(benzenesulfonyl)-6-fluoroindol-2-yl]-3-oxopropanenitrile;(2-cyclopropyl-3H-benzimidazol-5-yl)methanamine;ethyl 1-(benzenesulfonyl)-6-fluoroindole-2-carboxylate;ethyl 6-fluoro-1H-indene-2-carboxylate;6-fluoro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 162240207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).