[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone

C32H28FN3O — CID 166917348

IUPAC[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C32H28FN3O/c1-23-18-30-26(21-34-36(30)28-14-12-27(33)13-15-28)19-29(23)32(20-24-8-4-2-5-9-24)16-17-35(22-32)31(37)25-10-6-3-7-11-25/h2-15,18-19,21H,16-17,20,22H2,1H3
InChIKeyZRNGVDNOJWEGDW-UHFFFAOYSA-N
MW489.59 g/mol
LogP6.50
Rot. Bonds5

About [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone

[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone (PubChem CID 166917348) has the molecular formula C32H28FN3O and a molecular weight of 489.59 g/mol. Its IUPAC name is [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
PubChem CID166917348
Molecular FormulaC32H28FN3O
Molecular Weight489.59 g/mol
Exact Mass489.22
IUPAC Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C32H28FN3O/c1-23-18-30-26(21-34-36(30)28-14-12-27(33)13-15-28)19-29(23)32(20-24-8-4-2-5-9-24)16-17-35(22-32)31(37)25-10-6-3-7-11-25/h2-15,18-19,21H,16-17,20,22H2,1H3
InChIKeyZRNGVDNOJWEGDW-UHFFFAOYSA-N
XLogP6.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone?
The IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone (CID 166917348) is [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone?
The InChIKey is ZRNGVDNOJWEGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O/c1-23-18-30-26(21-34-36(30)28-14-12-27(33)13-15-28)19-29(23)32(20-24-8-4-2-5-9-24)16-17-35(22-32)31(37)25-10-6-3-7-11-25/h2-15,18-19,21H,16-17,20,22H2,1H3.
What are the key properties of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone?
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone has a molecular weight of 489.59 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-phenylmethanone is sourced from PubChem (CID 166917348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).