1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole

C30H31FN6O2S — CID 166916274

IUPAC1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CCC(Cc3ccccn3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
InChIInChI=1S/C30H31FN6O2S/c1-3-13-35-20-27(19-33-35)40(38,39)36-14-11-30(21-36,17-25-6-4-5-12-32-25)28-16-23-18-34-37(29(23)15-22(28)2)26-9-7-24(31)8-10-26/h4-10,12,15-16,18-20H,3,11,13-14,17,21H2,1-2H3
InChIKeyALSIOKHWHDJKHL-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.05
Rot. Bonds8

About 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole (PubChem CID 166916274) has the molecular formula C30H31FN6O2S and a molecular weight of 558.68 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole
PubChem CID166916274
Molecular FormulaC30H31FN6O2S
Molecular Weight558.68 g/mol
Exact Mass558.22
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole
SMILESCCCn1cc(S(=O)(=O)N2CCC(Cc3ccccn3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1
InChIInChI=1S/C30H31FN6O2S/c1-3-13-35-20-27(19-33-35)40(38,39)36-14-11-30(21-36,17-25-6-4-5-12-32-25)28-16-23-18-34-37(29(23)15-22(28)2)26-9-7-24(31)8-10-26/h4-10,12,15-16,18-20H,3,11,13-14,17,21H2,1-2H3
InChIKeyALSIOKHWHDJKHL-UHFFFAOYSA-N
XLogP5.05
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[6-(1-Methylpyrazol-4-yl)indazol-1-yl]methyl]quinoline
CID 71739682
US11787780, Example 117
CID 163429989
US11787780, Example 13
CID 163518189
US11787780, Example 12
CID 163518190
US11787780, Example 177
CID 163541994
US11787780, Example 6
CID 163619812
US11787780, Example 124
CID 163625856
US11787780, Example 127
CID 163625857
US11787780, Example 5
CID 163693397
US11787780, Example 125
CID 163768120
US11787780, Example 128
CID 163768121
US11787780, Example 4
CID 163875563

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole (CID 166916274) is 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole is CCCn1cc(S(=O)(=O)N2CCC(Cc3ccccn3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3C)C2)cn1.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole?
The InChIKey is ALSIOKHWHDJKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O2S/c1-3-13-35-20-27(19-33-35)40(38,39)36-14-11-30(21-36,17-25-6-4-5-12-32-25)28-16-23-18-34-37(29(23)15-22(28)2)26-9-7-24(31)8-10-26/h4-10,12,15-16,18-20H,3,11,13-14,17,21H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[1-(1-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole has a molecular weight of 558.68 g/mol, XLogP of 5.05, 8 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-propylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole is sourced from PubChem (CID 166916274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).