2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide

C28H26F5N5O3 — CID 90983226

About 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide

2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide (PubChem CID 90983226) has the molecular formula C28H26F5N5O3 and a molecular weight of 575.54 g/mol. Its IUPAC name is 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 90983226
• Molecular Formula: C28H26F5N5O3
• Molecular Weight: 575.54 g/mol
• Exact Mass: 575.20
• IUPAC Name: 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
• SMILES: CN1CCC[C@@H]1COc1cc(NC(=O)c2cccnc2Nc2cccc3c(O)[nH]cc23)ccc1C(F)(F)C(F)(F)F
• InChI: InChI=1S/C28H26F5N5O3/c1-38-12-4-5-17(38)15-41-23-13-16(9-10-21(23)27(29,30)28(31,32)33)36-26(40)19-7-3-11-34-24(19)37-22-8-2-6-18-20(22)14-35-25(18)39/h2-3,6-11,13-14,17,35,39H,4-5,12,15H2,1H3,(H,34,37)(H,36,40)/t17-/m1/s1
• InChIKey: VKRGJDDMFJEAME-QGZVFWFLSA-N
• XLogP: 6.39
• TPSA: 102.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide (CID 90983226) is 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide is CN1CCC[C@@H]1COc1cc(NC(=O)c2cccnc2Nc2cccc3c(O)[nH]cc23)ccc1C(F)(F)C(F)(F)F.

What is the InChIKey of 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is VKRGJDDMFJEAME-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H26F5N5O3/c1-38-12-4-5-17(38)15-41-23-13-16(9-10-21(23)27(29,30)28(31,32)33)36-26(40)19-7-3-11-34-24(19)37-22-8-2-6-18-20(22)14-35-25(18)39/h2-3,6-11,13-14,17,35,39H,4-5,12,15H2,1H3,(H,34,37)(H,36,40)/t17-/m1/s1.

What are the key properties of 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?

2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 575.54 g/mol, XLogP of 6.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-hydroxy-2H-isoindol-4-yl)amino]-N-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 90983226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).