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

C29H25FN4O2S — CID 166917095

IUPAC[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cncs2)C1
InChIInChI=1S/C29H25FN4O2S/c1-36-26-14-25-21(16-32-34(25)23-9-7-22(30)8-10-23)13-24(26)29(15-20-5-3-2-4-6-20)11-12-33(18-29)28(35)27-17-31-19-37-27/h2-10,13-14,16-17,19H,11-12,15,18H2,1H3
InChIKeyJXHUPPHORQGCKS-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.66
Rot. Bonds6

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

[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 166917095) has the molecular formula C29H25FN4O2S and a molecular weight of 512.61 g/mol. Its IUPAC name is [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID166917095
Molecular FormulaC29H25FN4O2S
Molecular Weight512.61 g/mol
Exact Mass512.17
IUPAC Name[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cncs2)C1
InChIInChI=1S/C29H25FN4O2S/c1-36-26-14-25-21(16-32-34(25)23-9-7-22(30)8-10-23)13-24(26)29(15-20-5-3-2-4-6-20)11-12-33(18-29)28(35)27-17-31-19-37-27/h2-10,13-14,16-17,19H,11-12,15,18H2,1H3
InChIKeyJXHUPPHORQGCKS-UHFFFAOYSA-N
XLogP5.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

US11787780, Example 161
CID 166916909
US11787780, Example 233
CID 166917093
[3-Benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 166917092
1-[2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(2-methylindazol-5-yl)thieno[3,2-c]pyridin-6-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]prop-2-en-1-one
CID 169134876
5-[1-(1-Ethylpyrrol-3-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
CID 170273838
[3-Benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 170273845
[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(3H-pyrrol-5-yl)methanone
CID 170273846
N-(3-methoxy-2,6-dimethylphenyl)-2-[[1-methyl-5-(trifluoromethyl)indazol-3-yl]amino]-1,3-thiazole-5-carboxamide
CID 172310436
2-[(2R,3S,4S)-1-[1-(4-fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 175167182
2-[1-[1-(4-Fluorophenyl)indazol-5-yl]-2-(4-methoxyphenyl)-4-methyl-5-oxopyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 175167183
1-[(4R)-2-[7-[2,4-difluoro-6-(2-methoxyethoxy)phenyl]-4-(1-methylindazol-5-yl)-[1,3]thiazolo[5,4-c]pyridin-6-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 176702968
1-[2-[(13E)-22,24-difluoro-6-methyl-11,16,19-trioxa-28-thia-6,7,32-triazahexacyclo[24.5.2.02,10.04,8.020,25.027,31]tritriaconta-1(32),2,4,7,9,13,20(25),21,23,26(33),27(31),29-dodecaen-33-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
CID 177991295

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone (CID 166917095) is [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone is COc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(C(=O)c2cncs2)C1.
What is the InChIKey of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is JXHUPPHORQGCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2S/c1-36-26-14-25-21(16-32-34(25)23-9-7-22(30)8-10-23)13-24(26)29(15-20-5-3-2-4-6-20)11-12-33(18-29)28(35)27-17-31-19-37-27/h2-10,13-14,16-17,19H,11-12,15,18H2,1H3.
What are the key properties of [3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
[3-benzyl-3-[1-(4-fluorophenyl)-6-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone has a molecular weight of 512.61 g/mol, XLogP of 5.66, 6 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-methoxyindazol-5-yl]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 166917095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).