1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole

C29H27F2N5O3S — CID 166917316

IUPAC1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(F)cc2)CCN(S(=O)(=O)c2ccn(C)n2)C1
InChIInChI=1S/C29H27F2N5O3S/c1-34-13-11-28(33-34)40(37,38)35-14-12-29(19-35,17-20-3-5-22(30)6-4-20)25-15-21-18-32-36(26(21)16-27(25)39-2)24-9-7-23(31)8-10-24/h3-11,13,15-16,18H,12,14,17,19H2,1-2H3
InChIKeyHRQJVTAPYBIPHZ-UHFFFAOYSA-N
MW563.63 g/mol
LogP4.62
Rot. Bonds7

About 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole

1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole (PubChem CID 166917316) has the molecular formula C29H27F2N5O3S and a molecular weight of 563.63 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole
PubChem CID166917316
Molecular FormulaC29H27F2N5O3S
Molecular Weight563.63 g/mol
Exact Mass563.18
IUPAC Name1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(F)cc2)CCN(S(=O)(=O)c2ccn(C)n2)C1
InChIInChI=1S/C29H27F2N5O3S/c1-34-13-11-28(33-34)40(37,38)35-14-12-29(19-35,17-20-3-5-22(30)6-4-20)25-15-21-18-32-36(26(21)16-27(25)39-2)24-9-7-23(31)8-10-24/h3-11,13,15-16,18H,12,14,17,19H2,1-2H3
InChIKeyHRQJVTAPYBIPHZ-UHFFFAOYSA-N
XLogP4.62
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.63
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole?
The IUPAC name of 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole (CID 166917316) is 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole?
The canonical SMILES for 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole is COc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccc(F)cc2)CCN(S(=O)(=O)c2ccn(C)n2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole?
The InChIKey is HRQJVTAPYBIPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O3S/c1-34-13-11-28(33-34)40(37,38)35-14-12-29(19-35,17-20-3-5-22(30)6-4-20)25-15-21-18-32-36(26(21)16-27(25)39-2)24-9-7-23(31)8-10-24/h3-11,13,15-16,18H,12,14,17,19H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole?
1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole has a molecular weight of 563.63 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-3-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole is sourced from PubChem (CID 166917316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).