(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide

C31H29ClFN5O — CID 59429385

About (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide

(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide (PubChem CID 59429385) has the molecular formula C31H29ClFN5O and a molecular weight of 542.06 g/mol. Its IUPAC name is (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide.

Molecular Properties

• Compound Name: (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide
• PubChem CID: 59429385
• Molecular Formula: C31H29ClFN5O
• Molecular Weight: 542.06 g/mol
• Exact Mass: 541.20
• IUPAC Name: (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2N=C3c4cc(C(=O)NCCN5CCCC5)ccc4CC[C@@H]3[C@@H]2c2ccc(F)cc2)cc1Cl
• InChI: InChI=1S/C31H29ClFN5O/c1-34-28-13-11-24(19-27(28)32)38-30(21-6-9-23(33)10-7-21)25-12-8-20-4-5-22(18-26(20)29(25)36-38)31(39)35-14-17-37-15-2-3-16-37/h4-7,9-11,13,18-19,25,30H,2-3,8,12,14-17H2,(H,35,39)/t25-,30-/m0/s1
• InChIKey: RIWJFBSJKHWGBK-QCDSWUKFSA-N
• XLogP: 6.38
• TPSA: 52.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.06
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide?

The IUPAC name of (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide (CID 59429385) is (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide.

What is the SMILES notation for (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide?

The canonical SMILES for (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide is [C-]#[N+]c1ccc(N2N=C3c4cc(C(=O)NCCN5CCCC5)ccc4CC[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-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide?

The InChIKey is RIWJFBSJKHWGBK-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H29ClFN5O/c1-34-28-13-11-24(19-27(28)32)38-30(21-6-9-23(33)10-7-21)25-12-8-20-4-5-22(18-26(20)29(25)36-38)31(39)35-14-17-37-15-2-3-16-37/h4-7,9-11,13,18-19,25,30H,2-3,8,12,14-17H2,(H,35,39)/t25-,30-/m0/s1.

What are the key properties of (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide?

(3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide has a molecular weight of 542.06 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR)-2-(3-chloro-4-isocyanophenyl)-3-(4-fluorophenyl)-N-(2-pyrrolidin-1-ylethyl)-3,3a,4,5-tetrahydrobenzo[g]indazole-8-carboxamide is sourced from PubChem (CID 59429385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).