4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

C17H15ClF2N4O — CID 58127161

IUPAC4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESN#CC1(CNc2nc(-c3cc(F)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C17H15ClF2N4O/c18-12-8-22-15(20)7-11(12)14-2-1-13(19)16(24-14)23-10-17(9-21)3-5-25-6-4-17/h1-2,7-8H,3-6,10H2,(H,23,24)
InChIKeyGONAKQHEMZIGCD-UHFFFAOYSA-N
MW364.78 g/mol
LogP3.81
Rot. Bonds4

About 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile

4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (PubChem CID 58127161) has the molecular formula C17H15ClF2N4O and a molecular weight of 364.78 g/mol. Its IUPAC name is 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
PubChem CID58127161
Molecular FormulaC17H15ClF2N4O
Molecular Weight364.78 g/mol
Exact Mass364.09
IUPAC Name4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile
SMILESN#CC1(CNc2nc(-c3cc(F)ncc3Cl)ccc2F)CCOCC1
InChIInChI=1S/C17H15ClF2N4O/c18-12-8-22-15(20)7-11(12)14-2-1-13(19)16(24-14)23-10-17(9-21)3-5-25-6-4-17/h1-2,7-8H,3-6,10H2,(H,23,24)
InChIKeyGONAKQHEMZIGCD-UHFFFAOYSA-N
XLogP3.81
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile (CID 58127161) is 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is N#CC1(CNc2nc(-c3cc(F)ncc3Cl)ccc2F)CCOCC1.
What is the InChIKey of 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
The InChIKey is GONAKQHEMZIGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O/c18-12-8-22-15(20)7-11(12)14-2-1-13(19)16(24-14)23-10-17(9-21)3-5-25-6-4-17/h1-2,7-8H,3-6,10H2,(H,23,24).
What are the key properties of 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile?
4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile has a molecular weight of 364.78 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(5-chloro-2-fluoro-4-pyridinyl)-3-fluoro-2-pyridinyl]amino]methyl]oxane-4-carbonitrile is sourced from PubChem (CID 58127161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).