[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

C97H90F14N14O5S4 — CID 158571100

IUPAC[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
SMILESC=C(c1cnn(C)c1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1ccc(F)cc1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1ccc(F)cc1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1
InChIInChI=1S/C34H31F5N4O2S.C32H29F5N4O2S2.C31H30F4N6OS/c1-21(2)43(46(3,45)29-12-7-26(36)8-13-29)28-9-4-23-17-31-22(20-41-42(31)27-10-5-25(35)6-11-27)18-33(23,19-28)32(44)30-16-24(14-15-40-30)34(37,38)39;1-19(2)41(45(3,43)26-12-7-23(34)8-13-26)25-9-4-21-14-27-20(17-39-40(27)24-10-5-22(33)6-11-24)15-31(21,16-25)29(42)30-38-18-28(44-30)32(35,36)37;1-18(2)40(19(3)21-15-37-39(4)17-21)25-8-5-22-11-26-20(14-38-41(26)24-9-6-23(32)7-10-24)12-30(22,13-25)28(42)29-36-16-27(43-29)31(33,34)35/h5-8,10-17,20-21,28H,3-4,9,18-19H2,1-2H3;5-8,10-14,17-19,25H,3-4,9,15-16H2,1-2H3;6-7,9-11,14-18,25H,3,5,8,12-13H2,1-2,4H3/t28-,33-,46?;25-,31-,45?;25-,30-/m000/s1
InChIKeyHSBYJTGKWLPOOP-QDCNAZIUSA-N
MW1926.12 g/mol
LogP21.68
Rot. Bonds21

About [(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone

[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (PubChem CID 158571100) has the molecular formula C97H90F14N14O5S4 and a molecular weight of 1926.12 g/mol. Its IUPAC name is [(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
PubChem CID158571100
Molecular FormulaC97H90F14N14O5S4
Molecular Weight1926.12 g/mol
Exact Mass1924.59
IUPAC Name[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone
SMILESC=C(c1cnn(C)c1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1ccc(F)cc1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1ccc(F)cc1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1
InChIInChI=1S/C34H31F5N4O2S.C32H29F5N4O2S2.C31H30F4N6OS/c1-21(2)43(46(3,45)29-12-7-26(36)8-13-29)28-9-4-23-17-31-22(20-41-42(31)27-10-5-25(35)6-11-27)18-33(23,19-28)32(44)30-16-24(14-15-40-30)34(37,38)39;1-19(2)41(45(3,43)26-12-7-23(34)8-13-26)25-9-4-21-14-27-20(17-39-40(27)24-10-5-22(33)6-11-24)15-31(21,16-25)29(42)30-38-18-28(44-30)32(35,36)37;1-18(2)40(19(3)21-15-37-39(4)17-21)25-8-5-22-11-26-20(14-38-41(26)24-9-6-23(32)7-10-24)12-30(22,13-25)28(42)29-36-16-27(43-29)31(33,34)35/h5-8,10-17,20-21,28H,3-4,9,18-19H2,1-2H3;5-8,10-14,17-19,25H,3-4,9,15-16H2,1-2H3;6-7,9-11,14-18,25H,3,5,8,12-13H2,1-2,4H3/t28-,33-,46?;25-,31-,45?;25-,30-/m000/s1
InChIKeyHSBYJTGKWLPOOP-QDCNAZIUSA-N
XLogP21.68
TPSA205.02 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001926.12
LogP ≤ 521.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?
The IUPAC name of [(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone (CID 158571100) is [(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for [(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?
The canonical SMILES for [(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is C=C(c1cnn(C)c1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.C=S(=O)(c1ccc(F)cc1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2cc(C(F)(F)F)ccn2)C1.C=S(=O)(c1ccc(F)cc1)N(C(C)C)[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(C(=O)c2ncc(C(F)(F)F)s2)C1.
What is the InChIKey of [(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?
The InChIKey is HSBYJTGKWLPOOP-QDCNAZIUSA-N. The full InChI is InChI=1S/C34H31F5N4O2S.C32H29F5N4O2S2.C31H30F4N6OS/c1-21(2)43(46(3,45)29-12-7-26(36)8-13-29)28-9-4-23-17-31-22(20-41-42(31)27-10-5-25(35)6-11-27)18-33(23,19-28)32(44)30-16-24(14-15-40-30)34(37,38)39;1-19(2)41(45(3,43)26-12-7-23(34)8-13-26)25-9-4-21-14-27-20(17-39-40(27)24-10-5-22(33)6-11-24)15-31(21,16-25)29(42)30-38-18-28(44-30)32(35,36)37;1-18(2)40(19(3)21-15-37-39(4)17-21)25-8-5-22-11-26-20(14-38-41(26)24-9-6-23(32)7-10-24)12-30(22,13-25)28(42)29-36-16-27(43-29)31(33,34)35/h5-8,10-17,20-21,28H,3-4,9,18-19H2,1-2H3;5-8,10-14,17-19,25H,3-4,9,15-16H2,1-2H3;6-7,9-11,14-18,25H,3,5,8,12-13H2,1-2,4H3/t28-,33-,46?;25-,31-,45?;25-,30-/m000/s1.
What are the key properties of [(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone?
[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone has a molecular weight of 1926.12 g/mol, XLogP of 21.68, 21 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[4-(trifluoromethyl)-2-pyridinyl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[[(4-fluorophenyl)-methylidene-oxo-λ6-sulfanyl]-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone;[(4aS,6S)-1-(4-fluorophenyl)-6-[1-(1-methylpyrazol-4-yl)ethenyl-propan-2-ylamino]-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]-[5-(trifluoromethyl)-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 158571100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).