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

C31H32Cl2FN3O4 — CID 146206657

IUPAC2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]ethanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(OC)c4F)c3Cl)c2Cl)ccc1CNCCO
InChIInChI=1S/C31H32Cl2FN3O4/c1-40-30-19(17-35-13-15-38)9-11-24(29(30)34)23-7-3-5-21(27(23)32)22-6-4-8-25(28(22)33)26-12-10-20(18-36-14-16-39)31(37-26)41-2/h3-12,35-36,38-39H,13-18H2,1-2H3
InChIKeyVWMSTWNCLRKITJ-UHFFFAOYSA-N
MW600.52 g/mol
LogP5.71
Rot. Bonds13

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

2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]ethanol (PubChem CID 146206657) has the molecular formula C31H32Cl2FN3O4 and a molecular weight of 600.52 g/mol. Its IUPAC name is 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]ethanol
PubChem CID146206657
Molecular FormulaC31H32Cl2FN3O4
Molecular Weight600.52 g/mol
Exact Mass599.18
IUPAC Name2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]ethanol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(OC)c4F)c3Cl)c2Cl)ccc1CNCCO
InChIInChI=1S/C31H32Cl2FN3O4/c1-40-30-19(17-35-13-15-38)9-11-24(29(30)34)23-7-3-5-21(27(23)32)22-6-4-8-25(28(22)33)26-12-10-20(18-36-14-16-39)31(37-26)41-2/h3-12,35-36,38-39H,13-18H2,1-2H3
InChIKeyVWMSTWNCLRKITJ-UHFFFAOYSA-N
XLogP5.71
TPSA95.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.52
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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]-3-fluoro-2-methoxyphenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]ethanol (CID 146206657) is 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]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]-3-fluoro-2-methoxyphenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]ethanol is COc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(OC)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]-3-fluoro-2-methoxyphenyl]methylamino]ethanol?
The InChIKey is VWMSTWNCLRKITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2FN3O4/c1-40-30-19(17-35-13-15-38)9-11-24(29(30)34)23-7-3-5-21(27(23)32)22-6-4-8-25(28(22)33)26-12-10-20(18-36-14-16-39)31(37-26)41-2/h3-12,35-36,38-39H,13-18H2,1-2H3.
What are the key properties of 2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]ethanol?
2-[[4-[2-chloro-3-[2-chloro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-3-fluoro-2-methoxyphenyl]methylamino]ethanol has a molecular weight of 600.52 g/mol, XLogP of 5.71, 13 rotatable bonds, 4 hydrogen bond donors, and 7 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]-3-fluoro-2-methoxyphenyl]methylamino]ethanol is sourced from PubChem (CID 146206657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).