About 5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate
5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate (PubChem CID 167683530) has the molecular formula C129H90Cl2F15N35O11
and a molecular weight of 2662.25 g/mol. Its IUPAC name is 5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate.
Frequently Asked Questions
What is the IUPAC name of 5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate?
The IUPAC name of 5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate (CID 167683530) is 5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate.
What is the SMILES notation for 5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate?
The canonical SMILES for 5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate is COC(=O)c1cc2c(cn1)N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2.O=C(NC1CCOCC1)c1ccc2c(c1)N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2.O=C(NCCF)c1cc2c(cn1)N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2.O=C(NCCF)c1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2.O=C(O)c1cc2c(cn1)N=C(c1c(F)cccc1F)Nc1cn[nH]c1-2.O=C(O)c1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1Cl)=N2.O=C(c1ccc2c(c1)-c1[nH]ncc1NC(c1c(F)cccc1F)=N2)N1CC(F)C1.
What is the InChIKey of 5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate?
The InChIKey is VWQATTLFOVRSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2.C20H14F3N5O.C19H14ClF2N5O.C18H13F3N6O.C17H10ClFN4O2.C17H11F2N5O2.C16H9F2N5O2/c23-15-2-1-3-16(24)19(15)21-27-17-10-12(22(30)26-13-6-8-31-9-7-13)4-5-14(17)20-18(28-21)11-25-29-20;21-11-8-28(9-11)20(29)10-4-5-15-12(6-10)18-16(7-24-27-18)26-19(25-15)17-13(22)2-1-3-14(17)23;20-12-2-1-3-13(22)16(12)18-25-14-5-4-10(19(28)23-7-6-21)8-11(14)17-15(26-18)9-24-27-17;19-4-5-22-18(28)12-6-9-13(7-23-12)25-17(26-14-8-24-27-16(9)14)15-10(20)2-1-3-11(15)21;18-10-2-1-3-11(19)14(10)16-21-12-5-4-8(17(24)25)6-9(12)15-13(22-16)7-20-23-15;1-26-17(25)11-5-8-12(6-20-11)22-16(23-13-7-21-24-15(8)13)14-9(18)3-2-4-10(14)19;17-8-2-1-3-9(18)13(8)15-21-11-5-19-10(16(24)25)4-7(11)14-12(22-15)6-20-23-14/h1-5,10-11,13H,6-9H2,(H,25,29)(H,26,30)(H,27,28);1-7,11H,8-9H2,(H,24,27)(H,25,26);1-5,8-9H,6-7H2,(H,23,28)(H,24,27)(H,25,26);1-3,6-8H,4-5H2,(H,22,28)(H,24,27)(H,25,26);1-7H,(H,20,23)(H,21,22)(H,24,25);2-7H,1H3,(H,21,24)(H,22,23);1-6H,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate?
5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate has a molecular weight of 2662.25 g/mol, XLogP of 24.51, 19 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-fluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxylic acid;5-(2-chloro-6-fluorophenyl)-N-(2-fluoroethyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-9-carboxamide;[5-(2,6-difluorophenyl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]-(3-fluoroazetidin-1-yl)methanone;8-(2,6-difluorophenyl)-N-(2-fluoroethyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxamide;5-(2,6-difluorophenyl)-N-(oxan-4-yl)-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepine-8-carboxamide;8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylic acid;methyl 8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaene-13-carboxylate is sourced from PubChem (CID 167683530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).