N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

C32H35ClFN5O5 — CID 162377245

About N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide

N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (PubChem CID 162377245) has the molecular formula C32H35ClFN5O5 and a molecular weight of 624.11 g/mol. Its IUPAC name is N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
• PubChem CID: 162377245
• Molecular Formula: C32H35ClFN5O5
• Molecular Weight: 624.11 g/mol
• Exact Mass: 623.23
• IUPAC Name: N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
• SMILES: COc1nc(COc2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3F)c2C)c(Cl)cc1CNCCO
• InChI: InChI=1S/C32H35ClFN5O5/c1-20-23(5-4-8-29(20)44-19-28-25(33)15-22(18-36-12-14-41)32(39-28)43-2)24-6-3-7-26(30(24)34)38-31(42)27-10-9-21(17-37-27)16-35-11-13-40/h3-10,15,17,35-36,40-41H,11-14,16,18-19H2,1-2H3,(H,38,42)
• InChIKey: VNGMKXGAPJKEFN-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 137.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.11
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide (CID 162377245) is N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is COc1nc(COc2cccc(-c3cccc(NC(=O)c4ccc(CNCCO)cn4)c3F)c2C)c(Cl)cc1CNCCO.

What is the InChIKey of N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

The InChIKey is VNGMKXGAPJKEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O5/c1-20-23(5-4-8-29(20)44-19-28-25(33)15-22(18-36-12-14-41)32(39-28)43-2)24-6-3-7-26(30(24)34)38-31(42)27-10-9-21(17-37-27)16-35-11-13-40/h3-10,15,17,35-36,40-41H,11-14,16,18-19H2,1-2H3,(H,38,42).

What are the key properties of N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide?

N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide has a molecular weight of 624.11 g/mol, XLogP of 4.25, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[3-chloro-5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]methoxy]-2-methylphenyl]-2-fluorophenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 162377245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).