5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole

C34H36FN5O3S — CID 168961373

IUPAC5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCCCn1cc(S(=O)(=O)N2C[C@@H]3C[C@@](OC)(c4ccccc4)C[C@]3(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
InChIInChI=1S/C34H36FN5O3S/c1-4-14-38-21-30(19-36-38)44(41,42)39-20-27-17-34(43-3,26-8-6-5-7-9-26)22-33(27,23-39)31-16-25-18-37-40(32(25)15-24(31)2)29-12-10-28(35)11-13-29/h5-13,15-16,18-19,21,27H,4,14,17,20,22-23H2,1-3H3/t27-,33-,34-/m0/s1
InChIKeyLHBNAYLIPFKKKR-HPFIMXAPSA-N
MW613.76 g/mol
LogP5.97
Rot. Bonds8

About 5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole

5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168961373) has the molecular formula C34H36FN5O3S and a molecular weight of 613.76 g/mol. Its IUPAC name is 5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID168961373
Molecular FormulaC34H36FN5O3S
Molecular Weight613.76 g/mol
Exact Mass613.25
IUPAC Name5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCCCn1cc(S(=O)(=O)N2C[C@@H]3C[C@@](OC)(c4ccccc4)C[C@]3(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
InChIInChI=1S/C34H36FN5O3S/c1-4-14-38-21-30(19-36-38)44(41,42)39-20-27-17-34(43-3,26-8-6-5-7-9-26)22-33(27,23-39)31-16-25-18-37-40(32(25)15-24(31)2)29-12-10-28(35)11-13-29/h5-13,15-16,18-19,21,27H,4,14,17,20,22-23H2,1-3H3/t27-,33-,34-/m0/s1
InChIKeyLHBNAYLIPFKKKR-HPFIMXAPSA-N
XLogP5.97
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 168961373) is 5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole is CCCn1cc(S(=O)(=O)N2C[C@@H]3C[C@@](OC)(c4ccccc4)C[C@]3(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1.
What is the InChIKey of 5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is LHBNAYLIPFKKKR-HPFIMXAPSA-N. The full InChI is InChI=1S/C34H36FN5O3S/c1-4-14-38-21-30(19-36-38)44(41,42)39-20-27-17-34(43-3,26-8-6-5-7-9-26)22-33(27,23-39)31-16-25-18-37-40(32(25)15-24(31)2)29-12-10-28(35)11-13-29/h5-13,15-16,18-19,21,27H,4,14,17,20,22-23H2,1-3H3/t27-,33-,34-/m0/s1.
What are the key properties of 5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 613.76 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168961373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).