[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

C32H27FN6O — CID 166916893

IUPAC[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cnn3cccnc23)C1
InChIInChI=1S/C32H27FN6O/c1-22-16-29-24(19-36-39(29)26-10-8-25(33)9-11-26)17-28(22)32(18-23-6-3-2-4-7-23)12-15-37(21-32)31(40)27-20-35-38-14-5-13-34-30(27)38/h2-11,13-14,16-17,19-20H,12,15,18,21H2,1H3
InChIKeyFBTYJAKOVSDANS-UHFFFAOYSA-N
MW530.61 g/mol
LogP5.54
Rot. Bonds5

About [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone

[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (PubChem CID 166916893) has the molecular formula C32H27FN6O and a molecular weight of 530.61 g/mol. Its IUPAC name is [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.

Molecular Properties

Compound Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
PubChem CID166916893
Molecular FormulaC32H27FN6O
Molecular Weight530.61 g/mol
Exact Mass530.22
IUPAC Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cnn3cccnc23)C1
InChIInChI=1S/C32H27FN6O/c1-22-16-29-24(19-36-39(29)26-10-8-25(33)9-11-26)17-28(22)32(18-23-6-3-2-4-7-23)12-15-37(21-32)31(40)27-20-35-38-14-5-13-34-30(27)38/h2-11,13-14,16-17,19-20H,12,15,18,21H2,1H3
InChIKeyFBTYJAKOVSDANS-UHFFFAOYSA-N
XLogP5.54
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 166916461
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 166917082
[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone
CID 170273846
5-[5-[3-benzyl-1-(cyclopenta-1,4-diene-1-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273911
(7-benzyl-2,7-diazaspiro[4.4]nonan-2-yl)-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 138998943
[6-benzyl-1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
CID 168961199
3-fluoro-1-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259369
[1-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-3-yl]-phenylmethanone
CID 168961067
1-(4-fluorophenyl)-6-methylindazole-5-carboxylic acid
CID 90242362
5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273894
5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfanylpyrrolidin-3-yl]-1-(4-fluorophenyl)indazole-6-carbonitrile
CID 166917430
[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 110097965

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone (CID 166916893) is [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone.
What is the SMILES notation for [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The canonical SMILES for [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cnn3cccnc23)C1.
What is the InChIKey of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
The InChIKey is FBTYJAKOVSDANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN6O/c1-22-16-29-24(19-36-39(29)26-10-8-25(33)9-11-26)17-28(22)32(18-23-6-3-2-4-7-23)12-15-37(21-32)31(40)27-20-35-38-14-5-13-34-30(27)38/h2-11,13-14,16-17,19-20H,12,15,18,21H2,1H3.
What are the key properties of [3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone?
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone has a molecular weight of 530.61 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone is sourced from PubChem (CID 166916893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).