1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole

C29H28FN5O3S — CID 166916490

IUPAC1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(COc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H28FN5O3S/c1-21-14-28-22(16-32-35(28)24-10-8-23(30)9-11-24)15-27(21)29(20-38-25-6-4-3-5-7-25)12-13-34(19-29)39(36,37)26-17-31-33(2)18-26/h3-11,14-18H,12-13,19-20H2,1-2H3
InChIKeyUZNQKVIXRPRREA-UHFFFAOYSA-N
MW545.64 g/mol
LogP4.62
Rot. Bonds7

About 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole (PubChem CID 166916490) has the molecular formula C29H28FN5O3S and a molecular weight of 545.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole
PubChem CID166916490
Molecular FormulaC29H28FN5O3S
Molecular Weight545.64 g/mol
Exact Mass545.19
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(COc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H28FN5O3S/c1-21-14-28-22(16-32-35(28)24-10-8-23(30)9-11-24)15-27(21)29(20-38-25-6-4-3-5-7-25)12-13-34(19-29)39(36,37)26-17-31-33(2)18-26/h3-11,14-18H,12-13,19-20H2,1-2H3
InChIKeyUZNQKVIXRPRREA-UHFFFAOYSA-N
XLogP4.62
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3a-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-2-(1-methylpyrazol-4-yl)sulfonyl-5-pyridin-2-yl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 168960961
5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273878
5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273872
5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole
CID 171467883
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 166916461
3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 166917357
5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273894
5-[5-[3-benzyl-1-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 166917373
5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 166917346
5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 166917359
5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole
CID 167337368
5-[(3aS,5S,6aR)-5-methoxy-5-phenyl-2-(1-propylpyrazol-4-yl)sulfonyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-3a-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168961373

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole (CID 166916490) is 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(COc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole?
The InChIKey is UZNQKVIXRPRREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3S/c1-21-14-28-22(16-32-35(28)24-10-8-23(30)9-11-24)15-27(21)29(20-38-25-6-4-3-5-7-25)12-13-34(19-29)39(36,37)26-17-31-33(2)18-26/h3-11,14-18H,12-13,19-20H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole has a molecular weight of 545.64 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)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole is sourced from PubChem (CID 166916490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).