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

C28H24ClFN4O2S — CID 59429401

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

(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (PubChem CID 59429401) has the molecular formula C28H24ClFN4O2S and a molecular weight of 535.04 g/mol. Its IUPAC name is (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

Molecular Properties

• Compound Name: (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
• PubChem CID: 59429401
• Molecular Formula: C28H24ClFN4O2S
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.13
• IUPAC Name: (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
• SMILES: CS(=O)CCNC(=O)c1ccc2c(c1)CC[C@H]1C2=NN(c2ccc(C#N)c(Cl)c2)[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C28H24ClFN4O2S/c1-37(36)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)/t24-,27-,37?/m0/s1
• InChIKey: XBWJTVZCSHSETJ-AOERDQENSA-N
• XLogP: 4.99
• TPSA: 85.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?

The IUPAC name of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (CID 59429401) is (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

What is the SMILES notation for (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?

The canonical SMILES for (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is CS(=O)CCNC(=O)c1ccc2c(c1)CC[C@H]1C2=NN(c2ccc(C#N)c(Cl)c2)[C@H]1c1ccc(F)cc1.

What is the InChIKey of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?

The InChIKey is XBWJTVZCSHSETJ-AOERDQENSA-N. The full InChI is InChI=1S/C28H24ClFN4O2S/c1-37(36)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)/t24-,27-,37?/m0/s1.

What are the key properties of (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide?

(3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide has a molecular weight of 535.04 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR)-2-(3-chloro-4-cyanophenyl)-3-(4-fluorophenyl)-N-(2-methylsulfinylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is sourced from PubChem (CID 59429401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).