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

C26H20ClFN4O3S — CID 59429327

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

(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-methylsulfonyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (PubChem CID 59429327) has the molecular formula C26H20ClFN4O3S and a molecular weight of 522.99 g/mol. Its IUPAC name is (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-methylsulfonyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

Molecular Properties

• Compound Name: (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-methylsulfonyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
• PubChem CID: 59429327
• Molecular Formula: C26H20ClFN4O3S
• Molecular Weight: 522.99 g/mol
• Exact Mass: 522.09
• IUPAC Name: (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-methylsulfonyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)NS(C)(=O)=O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl
• InChI: InChI=1S/C26H20ClFN4O3S/c1-29-23-12-9-19(14-22(23)27)32-25(15-3-7-18(28)8-4-15)21-11-5-16-13-17(26(33)31-36(2,34)35)6-10-20(16)24(21)30-32/h3-4,6-10,12-14,21,25H,5,11H2,2H3,(H,31,33)/t21-,25-/m0/s1
• InChIKey: VCZKQNSQMWILJT-OFVILXPXSA-N
• XLogP: 5.25
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.99
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-methylsulfonyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide (CID 59429327) is (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-methylsulfonyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide.

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

The canonical SMILES for (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-methylsulfonyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is [C-]#[N+]c1ccc(N2N=C3c4ccc(C(=O)NS(C)(=O)=O)cc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl.

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

The InChIKey is VCZKQNSQMWILJT-OFVILXPXSA-N. The full InChI is InChI=1S/C26H20ClFN4O3S/c1-29-23-12-9-19(14-22(23)27)32-25(15-3-7-18(28)8-4-15)21-11-5-16-13-17(26(33)31-36(2,34)35)6-10-20(16)24(21)30-32/h3-4,6-10,12-14,21,25H,5,11H2,2H3,(H,31,33)/t21-,25-/m0/s1.

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

(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-methylsulfonyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide has a molecular weight of 522.99 g/mol, XLogP of 5.25, 4 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-isocyanophenyl)-3-(4-fluorophenyl)-N-methylsulfonyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxamide is sourced from PubChem (CID 59429327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).