methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate

C30H31F4N3O4S — CID 58242898

IUPACmethyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccccc1CCN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C30H31F4N3O4S/c1-29-16-21-17-35-37(25-11-9-24(31)10-12-25)27(21)15-22(29)7-8-23(29)18-36(42(39,40)19-30(32,33)34)14-13-20-5-3-4-6-26(20)28(38)41-2/h3-6,9-12,15,17,23H,7-8,13-14,16,18-19H2,1-2H3/t23-,29+/m1/s1
InChIKeyFXLSIMRRZARJNW-BTYSJIOQSA-N
MW605.65 g/mol
LogP5.59
Rot. Bonds9

About methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate

methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate (PubChem CID 58242898) has the molecular formula C30H31F4N3O4S and a molecular weight of 605.65 g/mol. Its IUPAC name is methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
PubChem CID58242898
Molecular FormulaC30H31F4N3O4S
Molecular Weight605.65 g/mol
Exact Mass605.20
IUPAC Namemethyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
SMILESCOC(=O)c1ccccc1CCN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C30H31F4N3O4S/c1-29-16-21-17-35-37(25-11-9-24(31)10-12-25)27(21)15-22(29)7-8-23(29)18-36(42(39,40)19-30(32,33)34)14-13-20-5-3-4-6-26(20)28(38)41-2/h3-6,9-12,15,17,23H,7-8,13-14,16,18-19H2,1-2H3/t23-,29+/m1/s1
InChIKeyFXLSIMRRZARJNW-BTYSJIOQSA-N
XLogP5.59
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate?
The IUPAC name of methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate (CID 58242898) is methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate is COC(=O)c1ccccc1CCN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)CC(F)(F)F.
What is the InChIKey of methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate?
The InChIKey is FXLSIMRRZARJNW-BTYSJIOQSA-N. The full InChI is InChI=1S/C30H31F4N3O4S/c1-29-16-21-17-35-37(25-11-9-24(31)10-12-25)27(21)15-22(29)7-8-23(29)18-36(42(39,40)19-30(32,33)34)14-13-20-5-3-4-6-26(20)28(38)41-2/h3-6,9-12,15,17,23H,7-8,13-14,16,18-19H2,1-2H3/t23-,29+/m1/s1.
What are the key properties of methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate?
methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate has a molecular weight of 605.65 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate is sourced from PubChem (CID 58242898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).