5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide

C22H35ClFN5O3 — CID 162450576

About 5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide

5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 162450576) has the molecular formula C22H35ClFN5O3 and a molecular weight of 472.01 g/mol. Its IUPAC name is 5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide
• PubChem CID: 162450576
• Molecular Formula: C22H35ClFN5O3
• Molecular Weight: 472.01 g/mol
• Exact Mass: 471.24
• IUPAC Name: 5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide
• SMILES: COCC1(N(C)C(=O)C2NNC3CCN(C(=O)C4CC5C(F)CC(Cl)CC5N4)CC32)CC1
• InChI: InChI=1S/C22H35ClFN5O3/c1-28(22(4-5-22)11-32-2)21(31)19-14-10-29(6-3-16(14)26-27-19)20(30)18-9-13-15(24)7-12(23)8-17(13)25-18/h12-19,25-27H,3-11H2,1-2H3
• InChIKey: YWNXZZUKNPSGKQ-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.01
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide?

The IUPAC name of 5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide (CID 162450576) is 5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide?

The canonical SMILES for 5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide is COCC1(N(C)C(=O)C2NNC3CCN(C(=O)C4CC5C(F)CC(Cl)CC5N4)CC32)CC1.

What is the InChIKey of 5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide?

The InChIKey is YWNXZZUKNPSGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClFN5O3/c1-28(22(4-5-22)11-32-2)21(31)19-14-10-29(6-3-16(14)26-27-19)20(30)18-9-13-15(24)7-12(23)8-17(13)25-18/h12-19,25-27H,3-11H2,1-2H3.

What are the key properties of 5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide?

5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 472.01 g/mol, XLogP of 0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 162450576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).