2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile

C31H31ClFN5O4 — CID 146206590

IUPAC2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile
SMILESCOc1nc(-c2ccc(F)c(-c3cccc(-c4ccc(CNCCO)c(OC)n4)c3C#N)c2Cl)ccc1CNCCO
InChIInChI=1S/C31H31ClFN5O4/c1-41-30-19(17-35-12-14-39)6-10-26(37-30)21-4-3-5-22(24(21)16-34)28-25(33)9-8-23(29(28)32)27-11-7-20(18-36-13-15-40)31(38-27)42-2/h3-11,35-36,39-40H,12-15,17-18H2,1-2H3
InChIKeyVHFAUKQADHTWOK-UHFFFAOYSA-N
MW592.07 g/mol
LogP4.32
Rot. Bonds13

About 2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile

2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile (PubChem CID 146206590) has the molecular formula C31H31ClFN5O4 and a molecular weight of 592.07 g/mol. Its IUPAC name is 2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile
PubChem CID146206590
Molecular FormulaC31H31ClFN5O4
Molecular Weight592.07 g/mol
Exact Mass591.20
IUPAC Name2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile
SMILESCOc1nc(-c2ccc(F)c(-c3cccc(-c4ccc(CNCCO)c(OC)n4)c3C#N)c2Cl)ccc1CNCCO
InChIInChI=1S/C31H31ClFN5O4/c1-41-30-19(17-35-12-14-39)6-10-26(37-30)21-4-3-5-22(24(21)16-34)28-25(33)9-8-23(29(28)32)27-11-7-20(18-36-13-15-40)31(38-27)42-2/h3-11,35-36,39-40H,12-15,17-18H2,1-2H3
InChIKeyVHFAUKQADHTWOK-UHFFFAOYSA-N
XLogP4.32
TPSA132.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.07
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile?
The IUPAC name of 2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile (CID 146206590) is 2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile?
The canonical SMILES for 2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile is COc1nc(-c2ccc(F)c(-c3cccc(-c4ccc(CNCCO)c(OC)n4)c3C#N)c2Cl)ccc1CNCCO.
What is the InChIKey of 2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile?
The InChIKey is VHFAUKQADHTWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O4/c1-41-30-19(17-35-12-14-39)6-10-26(37-30)21-4-3-5-22(24(21)16-34)28-25(33)9-8-23(29(28)32)27-11-7-20(18-36-13-15-40)31(38-27)42-2/h3-11,35-36,39-40H,12-15,17-18H2,1-2H3.
What are the key properties of 2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile?
2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile has a molecular weight of 592.07 g/mol, XLogP of 4.32, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-fluoro-3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]phenyl]-6-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]benzonitrile is sourced from PubChem (CID 146206590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).