5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole

C30H29F2N5O3S — CID 166916671

IUPAC5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
SMILESCCn1cc(S(=O)(=O)N2CCC(Cc3ccc(F)cc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3OC)C2)cn1
InChIInChI=1S/C30H29F2N5O3S/c1-3-35-19-26(18-33-35)41(38,39)36-13-12-30(20-36,16-21-4-6-23(31)7-5-21)27-14-22-17-34-37(28(22)15-29(27)40-2)25-10-8-24(32)9-11-25/h4-11,14-15,17-19H,3,12-13,16,20H2,1-2H3
InChIKeySABBJPUSRXTZKU-UHFFFAOYSA-N
MW577.66 g/mol
LogP5.10
Rot. Bonds8

About 5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole

5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole (PubChem CID 166916671) has the molecular formula C30H29F2N5O3S and a molecular weight of 577.66 g/mol. Its IUPAC name is 5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole.

Molecular Properties

Compound Name5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
PubChem CID166916671
Molecular FormulaC30H29F2N5O3S
Molecular Weight577.66 g/mol
Exact Mass577.20
IUPAC Name5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
SMILESCCn1cc(S(=O)(=O)N2CCC(Cc3ccc(F)cc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3OC)C2)cn1
InChIInChI=1S/C30H29F2N5O3S/c1-3-35-19-26(18-33-35)41(38,39)36-13-12-30(20-36,16-21-4-6-23(31)7-5-21)27-14-22-17-34-37(28(22)15-29(27)40-2)25-10-8-24(32)9-11-25/h4-11,14-15,17-19H,3,12-13,16,20H2,1-2H3
InChIKeySABBJPUSRXTZKU-UHFFFAOYSA-N
XLogP5.10
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.66
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
The IUPAC name of 5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole (CID 166916671) is 5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole.
What is the SMILES notation for 5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
The canonical SMILES for 5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole is CCn1cc(S(=O)(=O)N2CCC(Cc3ccc(F)cc3)(c3cc4cnn(-c5ccc(F)cc5)c4cc3OC)C2)cn1.
What is the InChIKey of 5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
The InChIKey is SABBJPUSRXTZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O3S/c1-3-35-19-26(18-33-35)41(38,39)36-13-12-30(20-36,16-21-4-6-23(31)7-5-21)27-14-22-17-34-37(28(22)15-29(27)40-2)25-10-8-24(32)9-11-25/h4-11,14-15,17-19H,3,12-13,16,20H2,1-2H3.
What are the key properties of 5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole has a molecular weight of 577.66 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-ethylpyrazol-4-yl)sulfonyl-3-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole is sourced from PubChem (CID 166916671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).