5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

C29H29FN6O3S — CID 166916294

IUPAC5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccc(F)cc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H29FN6O3S/c1-20-12-27-22(15-32-36(27)24-8-9-28(37)33(2)17-24)13-26(20)29(14-21-4-6-23(30)7-5-21)10-11-35(19-29)40(38,39)25-16-31-34(3)18-25/h4-9,12-13,15-18H,10-11,14,19H2,1-3H3
InChIKeyMHUOKLXHIWAPHH-UHFFFAOYSA-N
MW560.66 g/mol
LogP3.48
Rot. Bonds6

About 5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 166916294) has the molecular formula C29H29FN6O3S and a molecular weight of 560.66 g/mol. Its IUPAC name is 5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
PubChem CID166916294
Molecular FormulaC29H29FN6O3S
Molecular Weight560.66 g/mol
Exact Mass560.20
IUPAC Name5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccc(F)cc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H29FN6O3S/c1-20-12-27-22(15-32-36(27)24-8-9-28(37)33(2)17-24)13-26(20)29(14-21-4-6-23(30)7-5-21)10-11-35(19-29)40(38,39)25-16-31-34(3)18-25/h4-9,12-13,15-18H,10-11,14,19H2,1-3H3
InChIKeyMHUOKLXHIWAPHH-UHFFFAOYSA-N
XLogP3.48
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5Z)-5-({1-[2,4-Bis(trifluoromethyl)benzyl]-1H-indazol-5-yl}methylidene)-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
CID 58530407
US10807982, Example 43
CID 126600960
US11787780, Example 13
CID 163518189
US11787780, Example 12
CID 163518190
US11787780, Example 6
CID 163619812
US11787780, Example 5
CID 163693397
US11787780, Example 271
CID 164013268
US11787780, Example 178
CID 164049209
US11787780, Example 8
CID 164116154
US11787780, Example 10
CID 164116155
US11787780, Example 9
CID 164116156
US11787780, Example 176
CID 164136295

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 166916294) is 5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is Cc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccc(F)cc2)CCN(S(=O)(=O)c2cnn(C)c2)C1.
What is the InChIKey of 5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is MHUOKLXHIWAPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3S/c1-20-12-27-22(15-32-36(27)24-8-9-28(37)33(2)17-24)13-26(20)29(14-21-4-6-23(30)7-5-21)10-11-35(19-29)40(38,39)25-16-31-34(3)18-25/h4-9,12-13,15-18H,10-11,14,19H2,1-3H3.
What are the key properties of 5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 560.66 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 166916294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).