[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C90H77ClF17N17O7S4 — CID 160586833

IUPAC[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESC=S(=O)(c1ccc(Cl)nc1)N(CC(F)(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1cn(C)nn1)N(CC(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.CC(C)n1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1
InChIInChI=1S/C30H23ClF7N5O2S2.C30H27F6N7O2S.C30H27F4N5O3S/c1-47(45,22-8-9-25(31)39-14-22)42(16-29(33,34)35)21-5-2-18-10-23-17(13-41-43(23)20-6-3-19(32)4-7-20)11-28(18,12-21)26(44)27-40-15-24(46-27)30(36,37)38;1-41-17-27(39-40-41)46(2,45)42(16-26(32)33)23-6-3-19-12-25-18(15-38-43(25)22-7-4-21(31)5-8-22)13-29(19,14-23)28(44)24-11-20(9-10-37-24)30(34,35)36;1-18(2)38-12-11-27(37-38)43(41,42)24-9-3-20-13-26-19(16-36-39(26)23-7-5-22(31)6-8-23)14-29(20,15-24)28(40)25-10-4-21(17-35-25)30(32,33)34/h3-4,6-10,13-15,21H,1-2,5,11-12,16H2;4-5,7-12,15,17,23,26H,2-3,6,13-14,16H2,1H3;4-8,10-13,16-18,24H,3,9,14-15H2,1-2H3/t21-,28-,47?;23-,29-,46?;24-,29-/m000/s1
InChIKeyRCMRDDCHWGISDK-FYBFCEMPSA-N
MW1995.40 g/mol
LogP18.66
Rot. Bonds21

About [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 160586833) has the molecular formula C90H77ClF17N17O7S4 and a molecular weight of 1995.40 g/mol. Its IUPAC name is [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID160586833
Molecular FormulaC90H77ClF17N17O7S4
Molecular Weight1995.40 g/mol
Exact Mass1993.45
IUPAC Name[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
SMILESC=S(=O)(c1ccc(Cl)nc1)N(CC(F)(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1cn(C)nn1)N(CC(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.CC(C)n1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1
InChIInChI=1S/C30H23ClF7N5O2S2.C30H27F6N7O2S.C30H27F4N5O3S/c1-47(45,22-8-9-25(31)39-14-22)42(16-29(33,34)35)21-5-2-18-10-23-17(13-41-43(23)20-6-3-19(32)4-7-20)11-28(18,12-21)26(44)27-40-15-24(46-27)30(36,37)38;1-41-17-27(39-40-41)46(2,45)42(16-26(32)33)23-6-3-19-12-25-18(15-38-43(25)22-7-4-21(31)5-8-22)13-29(19,14-23)28(44)24-11-20(9-10-37-24)30(34,35)36;1-18(2)38-12-11-27(37-38)43(41,42)24-9-3-20-13-26-19(16-36-39(26)23-7-5-22(31)6-8-23)14-29(20,15-24)28(40)25-10-4-21(17-35-25)30(32,33)34/h3-4,6-10,13-15,21H,1-2,5,11-12,16H2;4-5,7-12,15,17,23,26H,2-3,6,13-14,16H2,1H3;4-8,10-13,16-18,24H,3,9,14-15H2,1-2H3/t21-,28-,47?;23-,29-,46?;24-,29-/m000/s1
InChIKeyRCMRDDCHWGISDK-FYBFCEMPSA-N
XLogP18.66
TPSA279.52 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001995.40
LogP ≤ 518.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 160586833) is [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is C=S(=O)(c1ccc(Cl)nc1)N(CC(F)(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1cn(C)nn1)N(CC(F)F)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.CC(C)n1ccc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(C(F)(F)F)cn3)C2)n1.
What is the InChIKey of [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is RCMRDDCHWGISDK-FYBFCEMPSA-N. The full InChI is InChI=1S/C30H23ClF7N5O2S2.C30H27F6N7O2S.C30H27F4N5O3S/c1-47(45,22-8-9-25(31)39-14-22)42(16-29(33,34)35)21-5-2-18-10-23-17(13-41-43(23)20-6-3-19(32)4-7-20)11-28(18,12-21)26(44)27-40-15-24(46-27)30(36,37)38;1-41-17-27(39-40-41)46(2,45)42(16-26(32)33)23-6-3-19-12-25-18(15-38-43(25)22-7-4-21(31)5-8-22)13-29(19,14-23)28(44)24-11-20(9-10-37-24)30(34,35)36;1-18(2)38-12-11-27(37-38)43(41,42)24-9-3-20-13-26-19(16-36-39(26)23-7-5-22(31)6-8-23)14-29(20,15-24)28(40)25-10-4-21(17-35-25)30(32,33)34/h3-4,6-10,13-15,21H,1-2,5,11-12,16H2;4-5,7-12,15,17,23,26H,2-3,6,13-14,16H2,1H3;4-8,10-13,16-18,24H,3,9,14-15H2,1-2H3/t21-,28-,47?;23-,29-,46?;24-,29-/m000/s1.
What are the key properties of [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?
[(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 1995.40 g/mol, XLogP of 18.66, 21 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-6-[[(6-chloro-3-pyridinyl)-methylidene-oxo-λ6-sulfanyl]-(2,2,2-trifluoroethyl)amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-6-[2,2-difluoroethyl-[methylidene-(1-methyltriazol-4-yl)-oxo-λ6-sulfanyl]amino]-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-(1-propan-2-ylpyrazol-3-yl)sulfonyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 160586833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).