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

C33H34FN5O3S — CID 168960974

IUPAC1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CC3CC(Oc4ccccc4)CC3(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
InChIInChI=1S/C33H34FN5O3S/c1-3-13-37-21-30(19-35-37)43(40,41)38-20-25-16-29(42-28-7-5-4-6-8-28)17-33(25,22-38)31-15-24-18-36-39(32(24)14-23(31)2)27-11-9-26(34)10-12-27/h4-12,14-15,18-19,21,25,29H,3,13,16-17,20,22H2,1-2H3
InChIKeyILSNQKIALBQBGN-UHFFFAOYSA-N
MW599.73 g/mol
LogP5.88
Rot. Bonds8

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

1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole (PubChem CID 168960974) has the molecular formula C33H34FN5O3S and a molecular weight of 599.73 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole
PubChem CID168960974
Molecular FormulaC33H34FN5O3S
Molecular Weight599.73 g/mol
Exact Mass599.24
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CC3CC(Oc4ccccc4)CC3(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
InChIInChI=1S/C33H34FN5O3S/c1-3-13-37-21-30(19-35-37)43(40,41)38-20-25-16-29(42-28-7-5-4-6-8-28)17-33(25,22-38)31-15-24-18-36-39(32(24)14-23(31)2)27-11-9-26(34)10-12-27/h4-12,14-15,18-19,21,25,29H,3,13,16-17,20,22H2,1-2H3
InChIKeyILSNQKIALBQBGN-UHFFFAOYSA-N
XLogP5.88
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.73
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole (CID 168960974) is 1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole is CCCn1cc(S(=O)(=O)N2CC3CC(Oc4ccccc4)CC3(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole?
The InChIKey is ILSNQKIALBQBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O3S/c1-3-13-37-21-30(19-35-37)43(40,41)38-20-25-16-29(42-28-7-5-4-6-8-28)17-33(25,22-38)31-15-24-18-36-39(32(24)14-23(31)2)27-11-9-26(34)10-12-27/h4-12,14-15,18-19,21,25,29H,3,13,16-17,20,22H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole has a molecular weight of 599.73 g/mol, XLogP of 5.88, 8 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-[5-phenoxy-2-(1-propylpyrazol-4-yl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]indazole is sourced from PubChem (CID 168960974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).