5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole

C31H30F2N4O3S — CID 170273838

IUPAC5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
SMILESCCn1ccc(S(=O)(=O)N2CCC(Cc3ccc(F)cc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3OC)C2)c1
InChIInChI=1S/C31H30F2N4O3S/c1-3-35-14-12-27(20-35)41(38,39)36-15-13-31(21-36,18-22-4-6-24(32)7-5-22)28-16-23-19-34-37(29(23)17-30(28)40-2)26-10-8-25(33)9-11-26/h4-12,14,16-17,19-20H,3,13,15,18,21H2,1-2H3
InChIKeyPGXXRSXBAUFSIS-UHFFFAOYSA-N
MW576.67 g/mol
LogP5.71
Rot. Bonds8

About 5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole

5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole (PubChem CID 170273838) has the molecular formula C31H30F2N4O3S and a molecular weight of 576.67 g/mol. Its IUPAC name is 5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole.

Molecular Properties

Compound Name5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
PubChem CID170273838
Molecular FormulaC31H30F2N4O3S
Molecular Weight576.67 g/mol
Exact Mass576.20
IUPAC Name5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
SMILESCCn1ccc(S(=O)(=O)N2CCC(Cc3ccc(F)cc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3OC)C2)c1
InChIInChI=1S/C31H30F2N4O3S/c1-3-35-14-12-27(20-35)41(38,39)36-15-13-31(21-36,18-22-4-6-24(32)7-5-22)28-16-23-19-34-37(29(23)17-30(28)40-2)26-10-8-25(33)9-11-26/h4-12,14,16-17,19-20H,3,13,15,18,21H2,1-2H3
InChIKeyPGXXRSXBAUFSIS-UHFFFAOYSA-N
XLogP5.71
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.67
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
The IUPAC name of 5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole (CID 170273838) is 5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole.
What is the SMILES notation for 5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
The canonical SMILES for 5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole is CCn1ccc(S(=O)(=O)N2CCC(Cc3ccc(F)cc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3OC)C2)c1.
What is the InChIKey of 5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
The InChIKey is PGXXRSXBAUFSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O3S/c1-3-35-14-12-27(20-35)41(38,39)36-15-13-31(21-36,18-22-4-6-24(32)7-5-22)28-16-23-19-34-37(29(23)17-30(28)40-2)26-10-8-25(33)9-11-26/h4-12,14,16-17,19-20H,3,13,15,18,21H2,1-2H3.
What are the key properties of 5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole has a molecular weight of 576.67 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole is sourced from PubChem (CID 170273838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).