About [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone
[(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 157237031) has the molecular formula C126H122Cl2F9N23O9S4
and a molecular weight of 2472.67 g/mol. Its IUPAC name is [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.
Frequently Asked Questions
What is the IUPAC name of [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 157237031) is [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is C=S(=O)(c1ccc(F)cc1)N(C1CC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ccc(Cl)cn2)C1.C=S(=O)(c1ccn(C)n1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(Cl)ccn2)C1.C=S(=O)(c1ccn(C)n1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(F)ccn2)C1.C=S(=O)(c1cnn(C)n1)N(C1COC1)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is AUTFOIRGKBITGB-ZTGQWRLTSA-N. The full InChI is InChI=1S/C33H29ClF2N4O2S.C31H32ClFN6O2S.C31H29F4N7O3S.C31H32F2N6O2S/c1-43(42,29-13-6-25(36)7-14-29)40(27-11-12-27)28-8-2-22-16-31-21(19-38-39(31)26-9-4-24(35)5-10-26)17-33(22,18-28)32(41)30-15-3-23(34)20-37-30;1-20(2)39(42(4,41)29-12-14-37(3)36-29)26-8-5-22-15-28-21(19-35-38(28)25-9-6-24(33)7-10-25)17-31(22,18-26)30(40)27-16-23(32)11-13-34-27;1-40-37-16-28(39-40)46(2,44)42(25-17-45-18-25)24-6-3-20-12-27-19(15-38-41(27)23-7-4-22(32)5-8-23)13-30(20,14-24)29(43)26-11-21(9-10-36-26)31(33,34)35;1-20(2)39(42(4,41)29-12-14-37(3)36-29)26-8-5-22-15-28-21(19-35-38(28)25-9-6-23(32)7-10-25)17-31(22,18-26)30(40)27-16-24(33)11-13-34-27/h3-7,9-10,13-16,19-20,27-28H,1-2,8,11-12,17-18H2;6-7,9-16,19-20,26H,4-5,8,17-18H2,1-3H3;4-5,7-12,15-16,24-25H,2-3,6,13-14,17-18H2,1H3;6-7,9-16,19-20,26H,4-5,8,17-18H2,1-3H3/t28-,33-,43?;26-,31-,42?;24-,30-,46?;26-,31-,42?/m0000/s1.
What are the key properties of [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone?
[(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 2472.67 g/mol, XLogP of 21.62, 28 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-6-[cyclopropyl-[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(5-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-chloro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(1-methylpyrazol-3-yl)-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-(4-fluoro-2-pyridinyl)methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[methylidene-(2-methyltriazol-4-yl)-oxo-λ6-sulfanyl]-(oxetan-3-yl)amino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 157237031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).