1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole

C31H30FN5O3S — CID 168961032

IUPAC1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CC(Oc3ccccc3)CC1CN(S(=O)(=O)c1cnn(C)c1)C2
InChIInChI=1S/C31H30FN5O3S/c1-21-12-30-22(16-34-37(30)25-10-8-24(32)9-11-25)13-29(21)31-15-27(40-26-6-4-3-5-7-26)14-23(31)18-36(20-31)41(38,39)28-17-33-35(2)19-28/h3-13,16-17,19,23,27H,14-15,18,20H2,1-2H3
InChIKeySCAPWCLSJWUTQX-UHFFFAOYSA-N
MW571.68 g/mol
LogP5.01
Rot. Bonds6

About 1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole (PubChem CID 168961032) has the molecular formula C31H30FN5O3S and a molecular weight of 571.68 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole
PubChem CID168961032
Molecular FormulaC31H30FN5O3S
Molecular Weight571.68 g/mol
Exact Mass571.21
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CC(Oc3ccccc3)CC1CN(S(=O)(=O)c1cnn(C)c1)C2
InChIInChI=1S/C31H30FN5O3S/c1-21-12-30-22(16-34-37(30)25-10-8-24(32)9-11-25)13-29(21)31-15-27(40-26-6-4-3-5-7-26)14-23(31)18-36(20-31)41(38,39)28-17-33-35(2)19-28/h3-13,16-17,19,23,27H,14-15,18,20H2,1-2H3
InChIKeySCAPWCLSJWUTQX-UHFFFAOYSA-N
XLogP5.01
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole (CID 168961032) is 1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C12CC(Oc3ccccc3)CC1CN(S(=O)(=O)c1cnn(C)c1)C2.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole?
The InChIKey is SCAPWCLSJWUTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O3S/c1-21-12-30-22(16-34-37(30)25-10-8-24(32)9-11-25)13-29(21)31-15-27(40-26-6-4-3-5-7-26)14-23(31)18-36(20-31)41(38,39)28-17-33-35(2)19-28/h3-13,16-17,19,23,27H,14-15,18,20H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole has a molecular weight of 571.68 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-6-methyl-5-[2-(1-methylpyrazol-4-yl)sulfonyl-5-phenoxy-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole is sourced from PubChem (CID 168961032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).