2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol

C30H29Cl2F2N3O3 — CID 146206648

About 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol

2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol (PubChem CID 146206648) has the molecular formula C30H29Cl2F2N3O3 and a molecular weight of 588.48 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol
• PubChem CID: 146206648
• Molecular Formula: C30H29Cl2F2N3O3
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.16
• IUPAC Name: 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(F)c4F)c3Cl)c2Cl)ccc1CNCCO
• InChI: InChI=1S/C30H29Cl2F2N3O3/c1-40-30-19(17-36-13-15-39)9-11-25(37-30)24-7-3-5-21(27(24)32)20-4-2-6-22(26(20)31)23-10-8-18(16-35-12-14-38)28(33)29(23)34/h2-11,35-36,38-39H,12-17H2,1H3
• InChIKey: OQZQRJDSPQSCIJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 86.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol?

The IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol (CID 146206648) is 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol.

What is the SMILES notation for 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol?

The canonical SMILES for 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(F)c4F)c3Cl)c2Cl)ccc1CNCCO.

What is the InChIKey of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol?

The InChIKey is OQZQRJDSPQSCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2F2N3O3/c1-40-30-19(17-36-13-15-39)9-11-25(37-30)24-7-3-5-21(27(24)32)20-4-2-6-22(26(20)31)23-10-8-18(16-35-12-14-38)28(33)29(23)34/h2-11,35-36,38-39H,12-17H2,1H3.

What are the key properties of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol?

2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol has a molecular weight of 588.48 g/mol, XLogP of 5.84, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-2,3-difluorophenyl]methylamino]ethanol is sourced from PubChem (CID 146206648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).