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

C30H31Cl2FN4O3 — CID 146206802

IUPAC2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol
SMILESCCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(F)n4)c3Cl)c2Cl)ccc1CNCCO
InChIInChI=1S/C30H31Cl2FN4O3/c1-2-40-30-20(18-35-14-16-39)10-12-26(37-30)24-8-4-6-22(28(24)32)21-5-3-7-23(27(21)31)25-11-9-19(29(33)36-25)17-34-13-15-38/h3-12,34-35,38-39H,2,13-18H2,1H3
InChIKeyHQEWYTIEKLGOTQ-UHFFFAOYSA-N
MW585.51 g/mol
LogP5.49
Rot. Bonds13

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

2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol (PubChem CID 146206802) has the molecular formula C30H31Cl2FN4O3 and a molecular weight of 585.51 g/mol. Its IUPAC name is 2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol
PubChem CID146206802
Molecular FormulaC30H31Cl2FN4O3
Molecular Weight585.51 g/mol
Exact Mass584.18
IUPAC Name2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol
SMILESCCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(F)n4)c3Cl)c2Cl)ccc1CNCCO
InChIInChI=1S/C30H31Cl2FN4O3/c1-2-40-30-20(18-35-14-16-39)10-12-26(37-30)24-8-4-6-22(28(24)32)21-5-3-7-23(27(21)31)25-11-9-19(29(33)36-25)17-34-13-15-38/h3-12,34-35,38-39H,2,13-18H2,1H3
InChIKeyHQEWYTIEKLGOTQ-UHFFFAOYSA-N
XLogP5.49
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol?
The IUPAC name of 2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol (CID 146206802) is 2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol.
What is the SMILES notation for 2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol?
The canonical SMILES for 2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol is CCOc1nc(-c2cccc(-c3cccc(-c4ccc(CNCCO)c(F)n4)c3Cl)c2Cl)ccc1CNCCO.
What is the InChIKey of 2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol?
The InChIKey is HQEWYTIEKLGOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2FN4O3/c1-2-40-30-20(18-35-14-16-39)10-12-26(37-30)24-8-4-6-22(28(24)32)21-5-3-7-23(27(21)31)25-11-9-19(29(33)36-25)17-34-13-15-38/h3-12,34-35,38-39H,2,13-18H2,1H3.
What are the key properties of 2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol?
2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol has a molecular weight of 585.51 g/mol, XLogP of 5.49, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-chloro-3-[2-chloro-3-[6-fluoro-5-[(2-hydroxyethylamino)methyl]-2-pyridinyl]phenyl]phenyl]-2-ethoxy-3-pyridinyl]methylamino]ethanol is sourced from PubChem (CID 146206802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).