3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine

C17H12ClF2N3O — CID 21110961

IUPAC3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine
SMILESNc1ncc(-c2cccnc2)cc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C17H12ClF2N3O/c18-16-12(13(19)3-4-14(16)20)9-24-15-6-11(8-23-17(15)21)10-2-1-5-22-7-10/h1-8H,9H2,(H2,21,23)
InChIKeyDOLBRUGYHJVKJM-UHFFFAOYSA-N
MW347.75 g/mol
LogP4.24
Rot. Bonds4

About 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine

3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine (PubChem CID 21110961) has the molecular formula C17H12ClF2N3O and a molecular weight of 347.75 g/mol. Its IUPAC name is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine.

Molecular Properties

Compound Name3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine
PubChem CID21110961
Molecular FormulaC17H12ClF2N3O
Molecular Weight347.75 g/mol
Exact Mass347.06
IUPAC Name3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine
SMILESNc1ncc(-c2cccnc2)cc1OCc1c(F)ccc(F)c1Cl
InChIInChI=1S/C17H12ClF2N3O/c18-16-12(13(19)3-4-14(16)20)9-24-15-6-11(8-23-17(15)21)10-2-1-5-22-7-10/h1-8H,9H2,(H2,21,23)
InChIKeyDOLBRUGYHJVKJM-UHFFFAOYSA-N
XLogP4.24
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.75
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine?
The IUPAC name of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine (CID 21110961) is 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine.
What is the SMILES notation for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine?
The canonical SMILES for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine is Nc1ncc(-c2cccnc2)cc1OCc1c(F)ccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine?
The InChIKey is DOLBRUGYHJVKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O/c18-16-12(13(19)3-4-14(16)20)9-24-15-6-11(8-23-17(15)21)10-2-1-5-22-7-10/h1-8H,9H2,(H2,21,23).
What are the key properties of 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine?
3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine has a molecular weight of 347.75 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3,6-difluorophenyl)methoxy]-5-pyridin-3-ylpyridin-2-amine is sourced from PubChem (CID 21110961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).