About 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14S)-10-methyl-9-oxo-4-(4H-pyrazol-3-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate
1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14S)-10-methyl-9-oxo-4-(4H-pyrazol-3-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (PubChem CID 160870719) has the molecular formula C127H122Cl4F5N23O14
and a molecular weight of 2431.32 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14S)-10-methyl-9-oxo-4-(4H-pyrazol-3-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.
Frequently Asked Questions
What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14S)-10-methyl-9-oxo-4-(4H-pyrazol-3-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14S)-10-methyl-9-oxo-4-(4H-pyrazol-3-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate (CID 160870719) is 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14S)-10-methyl-9-oxo-4-(4H-pyrazol-3-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14S)-10-methyl-9-oxo-4-(4H-pyrazol-3-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14S)-10-methyl-9-oxo-4-(4H-pyrazol-3-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is CC[C@H]1CCC[C@H](NC(=O)c2cnn(-c3cccc(Cl)c3F)c2C)c2ncc([nH]2)-c2ccc(CC(=O)OC)cc2NC1=O.COC(=O)Cc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cc-2cnc1F.COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3F)c1C)c1cncc-2c1.Cc1c(C(=O)N[C@H]2CCCC(C)C(=O)Nc3ccc(C4=NN=CC4)cc3-c3ccnc2c3)cnn1-c1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14S)-10-methyl-9-oxo-4-(4H-pyrazol-3-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
The InChIKey is SLSJMQDCZCKKQV-NNVPXDJESA-N. The full InChI is InChI=1S/C32H30ClF2N5O4.C32H29ClFN7O2.C32H31ClFN5O4.C31H32ClFN6O4/c1-17-6-4-8-25(38-32(43)23-16-37-40(18(23)2)27-9-5-7-24(33)29(27)34)22-14-20(15-36-30(22)35)21-11-10-19(13-28(41)44-3)12-26(21)39-31(17)42;1-18-5-3-7-27(39-32(43)23-17-37-41(19(23)2)29-8-4-6-24(33)30(29)34)28-16-20(11-13-35-28)22-15-21(25-12-14-36-40-25)9-10-26(22)38-31(18)42;1-18-6-4-8-26(37-32(42)24-17-36-39(19(24)2)28-9-5-7-25(33)30(28)34)22-14-21(15-35-16-22)23-11-10-20(13-29(40)43-3)12-27(23)38-31(18)41;1-4-19-7-5-9-23(37-31(42)21-15-35-39(17(21)2)26-10-6-8-22(32)28(26)33)29-34-16-25(36-29)20-12-11-18(14-27(40)43-3)13-24(20)38-30(19)41/h5,7,9-12,14-17,25H,4,6,8,13H2,1-3H3,(H,38,43)(H,39,42);4,6,8-11,13-18,27H,3,5,7,12H2,1-2H3,(H,38,42)(H,39,43);5,7,9-12,14-18,26H,4,6,8,13H2,1-3H3,(H,37,42)(H,38,41);6,8,10-13,15-16,19,23H,4-5,7,9,14H2,1-3H3,(H,34,36)(H,37,42)(H,38,41)/t17-,25+;18?,27-;18-,26+;19-,23-/m0010/s1.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14S)-10-methyl-9-oxo-4-(4H-pyrazol-3-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate?
1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14S)-10-methyl-9-oxo-4-(4H-pyrazol-3-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate has a molecular weight of 2431.32 g/mol, XLogP of 24.24, 20 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-5-methyl-N-[(14S)-10-methyl-9-oxo-4-(4H-pyrazol-3-yl)-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl]pyrazole-4-carboxamide;methyl 2-[(10S,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-ethyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate;methyl 2-[(10S,14R)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-16-fluoro-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate;methyl 2-[(10R,14S)-14-[[1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-10-methyl-9-oxo-8,17-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]acetate is sourced from PubChem (CID 160870719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).