2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

C28H24ClFN4O3S — CID 24983759

IUPAC2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc2c(c1)CCC1C2=NN(c2ccc(C#N)c(Cl)c2)C1c1ccc(F)cc1
InChIInChI=1S/C28H24ClFN4O3S/c1-38(36,37)13-12-32-28(35)19-6-10-23-18(14-19)5-11-24-26(23)33-34(22-9-4-20(16-31)25(29)15-22)27(24)17-2-7-21(30)8-3-17/h2-4,6-10,14-15,24,27H,5,11-13H2,1H3,(H,32,35)
InChIKeyICXQTNPFKOHPPM-UHFFFAOYSA-N
MW551.04 g/mol
LogP4.65
Rot. Bonds6

About 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide

2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (PubChem CID 24983759) has the molecular formula C28H24ClFN4O3S and a molecular weight of 551.04 g/mol. Its IUPAC name is 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
PubChem CID24983759
Molecular FormulaC28H24ClFN4O3S
Molecular Weight551.04 g/mol
Exact Mass550.12
IUPAC Name2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
SMILESCS(=O)(=O)CCNC(=O)c1ccc2c(c1)CCC1C2=NN(c2ccc(C#N)c(Cl)c2)C1c1ccc(F)cc1
InChIInChI=1S/C28H24ClFN4O3S/c1-38(36,37)13-12-32-28(35)19-6-10-23-18(14-19)5-11-24-26(23)33-34(22-9-4-20(16-31)25(29)15-22)27(24)17-2-7-21(30)8-3-17/h2-4,6-10,14-15,24,27H,5,11-13H2,1H3,(H,32,35)
InChIKeyICXQTNPFKOHPPM-UHFFFAOYSA-N
XLogP4.65
TPSA102.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.04
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The IUPAC name of 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (CID 24983759) is 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The canonical SMILES for 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is CS(=O)(=O)CCNC(=O)c1ccc2c(c1)CCC1C2=NN(c2ccc(C#N)c(Cl)c2)C1c1ccc(F)cc1.
What is the InChIKey of 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
The InChIKey is ICXQTNPFKOHPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O3S/c1-38(36,37)13-12-32-28(35)19-6-10-23-18(14-19)5-11-24-26(23)33-34(22-9-4-20(16-31)25(29)15-22)27(24)17-2-7-21(30)8-3-17/h2-4,6-10,14-15,24,27H,5,11-13H2,1H3,(H,32,35).
What are the key properties of 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?
2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide has a molecular weight of 551.04 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfonylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is sourced from PubChem (CID 24983759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).