3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid

C26H26F2N4O2 — CID 118606547

About 3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118606547) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
• PubChem CID: 118606547
• Molecular Formula: C26H26F2N4O2
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.20
• IUPAC Name: 3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid
• SMILES: CN(c1ccc(N2CC(F)(F)C2)cc1)c1ccc2c(c1)CC[C@H]2CNc1cnccc1C(=O)O
• InChI: InChI=1S/C26H26F2N4O2/c1-31(19-4-6-20(7-5-19)32-15-26(27,28)16-32)21-8-9-22-17(12-21)2-3-18(22)13-30-24-14-29-11-10-23(24)25(33)34/h4-12,14,18,30H,2-3,13,15-16H2,1H3,(H,33,34)/t18-/m0/s1
• InChIKey: OANAQHVUFCPOAW-SFHVURJKSA-N
• XLogP: 5.14
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?

The IUPAC name of 3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid (CID 118606547) is 3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid is CN(c1ccc(N2CC(F)(F)C2)cc1)c1ccc2c(c1)CC[C@H]2CNc1cnccc1C(=O)O.

What is the InChIKey of 3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?

The InChIKey is OANAQHVUFCPOAW-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-31(19-4-6-20(7-5-19)32-15-26(27,28)16-32)21-8-9-22-17(12-21)2-3-18(22)13-30-24-14-29-11-10-23(24)25(33)34/h4-12,14,18,30H,2-3,13,15-16H2,1H3,(H,33,34)/t18-/m0/s1.

What are the key properties of 3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid?

3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 464.52 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-5-[4-(3,3-difluoroazetidin-1-yl)-N-methylanilino]-2,3-dihydro-1H-inden-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118606547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).