6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine

C18H20Cl2FN3O — CID 86704055

IUPAC6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine
SMILESCC1(C)CC(CNc2cnc(Cl)c(-c3cc(F)ncc3Cl)c2)CCO1
InChIInChI=1S/C18H20Cl2FN3O/c1-18(2)7-11(3-4-25-18)8-22-12-5-14(17(20)24-9-12)13-6-16(21)23-10-15(13)19/h5-6,9-11,22H,3-4,7-8H2,1-2H3
InChIKeyZDABTFLIYYYFMQ-UHFFFAOYSA-N
MW384.28 g/mol
LogP5.21
Rot. Bonds4

About 6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine

6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine (PubChem CID 86704055) has the molecular formula C18H20Cl2FN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is 6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine.

Molecular Properties

Compound Name6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine
PubChem CID86704055
Molecular FormulaC18H20Cl2FN3O
Molecular Weight384.28 g/mol
Exact Mass383.10
IUPAC Name6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine
SMILESCC1(C)CC(CNc2cnc(Cl)c(-c3cc(F)ncc3Cl)c2)CCO1
InChIInChI=1S/C18H20Cl2FN3O/c1-18(2)7-11(3-4-25-18)8-22-12-5-14(17(20)24-9-12)13-6-16(21)23-10-15(13)19/h5-6,9-11,22H,3-4,7-8H2,1-2H3
InChIKeyZDABTFLIYYYFMQ-UHFFFAOYSA-N
XLogP5.21
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine?
The IUPAC name of 6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine (CID 86704055) is 6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine.
What is the SMILES notation for 6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine?
The canonical SMILES for 6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine is CC1(C)CC(CNc2cnc(Cl)c(-c3cc(F)ncc3Cl)c2)CCO1.
What is the InChIKey of 6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine?
The InChIKey is ZDABTFLIYYYFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2FN3O/c1-18(2)7-11(3-4-25-18)8-22-12-5-14(17(20)24-9-12)13-6-16(21)23-10-15(13)19/h5-6,9-11,22H,3-4,7-8H2,1-2H3.
What are the key properties of 6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine?
6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine has a molecular weight of 384.28 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(5-chloro-2-fluoro-4-pyridinyl)-N-[(2,2-dimethyloxan-4-yl)methyl]pyridin-3-amine is sourced from PubChem (CID 86704055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).