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]-5-chlorobenzoate

C30H30ClF4N3O4S — CID 58242873

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]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1CCN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C30H30ClF4N3O4S/c1-29-15-20-16-36-38(25-9-7-24(32)8-10-25)27(20)13-21(29)4-5-22(29)17-37(43(40,41)18-30(33,34)35)12-11-19-3-6-23(31)14-26(19)28(39)42-2/h3,6-10,13-14,16,22H,4-5,11-12,15,17-18H2,1-2H3/t22-,29+/m1/s1
InChIKeyDWRMRANJCRJEDL-MNNSJKJDSA-N
MW640.10 g/mol
LogP6.24
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]-5-chlorobenzoate

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]-5-chlorobenzoate (PubChem CID 58242873) has the molecular formula C30H30ClF4N3O4S and a molecular weight of 640.10 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]-5-chlorobenzoate.

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]-5-chlorobenzoate
PubChem CID58242873
Molecular FormulaC30H30ClF4N3O4S
Molecular Weight640.10 g/mol
Exact Mass639.16
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]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1CCN(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)S(=O)(=O)CC(F)(F)F
InChIInChI=1S/C30H30ClF4N3O4S/c1-29-15-20-16-36-38(25-9-7-24(32)8-10-25)27(20)13-21(29)4-5-22(29)17-37(43(40,41)18-30(33,34)35)12-11-19-3-6-23(31)14-26(19)28(39)42-2/h3,6-10,13-14,16,22H,4-5,11-12,15,17-18H2,1-2H3/t22-,29+/m1/s1
InChIKeyDWRMRANJCRJEDL-MNNSJKJDSA-N
XLogP6.24
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.10
LogP ≤ 56.24
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]-5-chlorobenzoate with MolForge

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Related Compounds

methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(cyclopropylmethyl)sulfamoyl]benzoate
CID 44217238
methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2S)-2-hydroxypropyl]sulfamoyl]methyl]benzoate
CID 58242837
methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate
CID 58242862
methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoate
CID 58242895
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
2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoic acid
CID 58242904
methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate
CID 58242923
methyl 2-[[2-(2-fluorophenyl)ethyl-[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl]sulfamoyl]methyl]benzoate
CID 67198633
methyl 2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
CID 67199208
methyl 5-chloro-2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoate
CID 67199210
methyl 2-[[[(4R,5R)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]methyl]benzoate
CID 67199401
5-chloro-2-[2-[[(4R,5S)-1-(4-fluorophenyl)-4-methyl-5,6,7,8-tetrahydro-4H-cyclopenta[f]indazol-5-yl]methyl-(2,2,2-trifluoroethylsulfonyl)amino]ethyl]benzoic acid
CID 68151970

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]-5-chlorobenzoate?
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]-5-chlorobenzoate (CID 58242873) 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]-5-chlorobenzoate.
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]-5-chlorobenzoate?
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]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1CCN(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]-5-chlorobenzoate?
The InChIKey is DWRMRANJCRJEDL-MNNSJKJDSA-N. The full InChI is InChI=1S/C30H30ClF4N3O4S/c1-29-15-20-16-36-38(25-9-7-24(32)8-10-25)27(20)13-21(29)4-5-22(29)17-37(43(40,41)18-30(33,34)35)12-11-19-3-6-23(31)14-26(19)28(39)42-2/h3,6-10,13-14,16,22H,4-5,11-12,15,17-18H2,1-2H3/t22-,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]-5-chlorobenzoate?
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]-5-chlorobenzoate has a molecular weight of 640.10 g/mol, XLogP of 6.24, 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]-5-chlorobenzoate is sourced from PubChem (CID 58242873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).