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

C28H27FN6O2S — CID 166916229

IUPAC1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccn2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C28H27FN6O2S/c1-20-13-27-21(16-32-35(27)24-8-6-22(29)7-9-24)14-26(20)28(15-23-5-3-4-11-30-23)10-12-34(19-28)38(36,37)25-17-31-33(2)18-25/h3-9,11,13-14,16-18H,10,12,15,19H2,1-2H3
InChIKeyGGIJRXVGJWVWDB-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.18
Rot. Bonds6

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

1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole (PubChem CID 166916229) has the molecular formula C28H27FN6O2S and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole
PubChem CID166916229
Molecular FormulaC28H27FN6O2S
Molecular Weight530.63 g/mol
Exact Mass530.19
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccn2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C28H27FN6O2S/c1-20-13-27-21(16-32-35(27)24-8-6-22(29)7-9-24)14-26(20)28(15-23-5-3-4-11-30-23)10-12-34(19-28)38(36,37)25-17-31-33(2)18-25/h3-9,11,13-14,16-18H,10,12,15,19H2,1-2H3
InChIKeyGGIJRXVGJWVWDB-UHFFFAOYSA-N
XLogP4.18
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole (CID 166916229) is 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-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-methylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccn2)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-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole?
The InChIKey is GGIJRXVGJWVWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2S/c1-20-13-27-21(16-32-35(27)24-8-6-22(29)7-9-24)14-26(20)28(15-23-5-3-4-11-30-23)10-12-34(19-28)38(36,37)25-17-31-33(2)18-25/h3-9,11,13-14,16-18H,10,12,15,19H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole has a molecular weight of 530.63 g/mol, XLogP of 4.18, 6 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-(pyridin-2-ylmethyl)pyrrolidin-3-yl]indazole is sourced from PubChem (CID 166916229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).