[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone

C30H27FN4O2 — CID 170273846

IUPAC[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)C2=CCC=N2)C1
InChIInChI=1S/C30H27FN4O2/c1-37-28-17-27-22(19-33-35(27)24-11-9-23(31)10-12-24)16-25(28)30(18-21-6-3-2-4-7-21)13-15-34(20-30)29(36)26-8-5-14-32-26/h2-4,6-12,14,16-17,19H,5,13,15,18,20H2,1H3
InChIKeyKLRAZCSSGXTSFS-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.24
Rot. Bonds6

About [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone

[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone (PubChem CID 170273846) has the molecular formula C30H27FN4O2 and a molecular weight of 494.57 g/mol. Its IUPAC name is [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone.

Molecular Properties

Compound Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone
PubChem CID170273846
Molecular FormulaC30H27FN4O2
Molecular Weight494.57 g/mol
Exact Mass494.21
IUPAC Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)C2=CCC=N2)C1
InChIInChI=1S/C30H27FN4O2/c1-37-28-17-27-22(19-33-35(27)24-11-9-23(31)10-12-24)16-25(28)30(18-21-6-3-2-4-7-21)13-15-34(20-30)29(36)26-8-5-14-32-26/h2-4,6-12,14,16-17,19H,5,13,15,18,20H2,1H3
InChIKeyKLRAZCSSGXTSFS-UHFFFAOYSA-N
XLogP5.24
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone?
The IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone (CID 170273846) is [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone.
What is the SMILES notation for [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone?
The canonical SMILES for [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone is COc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)C2=CCC=N2)C1.
What is the InChIKey of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone?
The InChIKey is KLRAZCSSGXTSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O2/c1-37-28-17-27-22(19-33-35(27)24-11-9-23(31)10-12-24)16-25(28)30(18-21-6-3-2-4-7-21)13-15-34(20-30)29(36)26-8-5-14-32-26/h2-4,6-12,14,16-17,19H,5,13,15,18,20H2,1H3.
What are the key properties of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone?
[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone has a molecular weight of 494.57 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone is sourced from PubChem (CID 170273846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).