1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine

C31H27FN4O — CID 58524872

IUPAC1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4ccnc(COCc5ccnc(F)c5)c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C31H27FN4O/c32-29-17-21(11-15-35-29)19-37-20-28-26-18-25(22-5-2-1-3-6-22)30(36-27(26)12-16-34-28)23-7-9-24(10-8-23)31(33)13-4-14-31/h1-3,5-12,15-18H,4,13-14,19-20,33H2
InChIKeyXUFLOPBUNRRWCM-UHFFFAOYSA-N
MW490.58 g/mol
LogP6.55
Rot. Bonds7

About 1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine

1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine (PubChem CID 58524872) has the molecular formula C31H27FN4O and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine
PubChem CID58524872
Molecular FormulaC31H27FN4O
Molecular Weight490.58 g/mol
Exact Mass490.22
IUPAC Name1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4ccnc(COCc5ccnc(F)c5)c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C31H27FN4O/c32-29-17-21(11-15-35-29)19-37-20-28-26-18-25(22-5-2-1-3-6-22)30(36-27(26)12-16-34-28)23-7-9-24(10-8-23)31(33)13-4-14-31/h1-3,5-12,15-18H,4,13-14,19-20,33H2
InChIKeyXUFLOPBUNRRWCM-UHFFFAOYSA-N
XLogP6.55
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 56.55
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 1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine (CID 58524872) is 1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3nc4ccnc(COCc5ccnc(F)c5)c4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of 1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine?
The InChIKey is XUFLOPBUNRRWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O/c32-29-17-21(11-15-35-29)19-37-20-28-26-18-25(22-5-2-1-3-6-22)30(36-27(26)12-16-34-28)23-7-9-24(10-8-23)31(33)13-4-14-31/h1-3,5-12,15-18H,4,13-14,19-20,33H2.
What are the key properties of 1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine?
1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine has a molecular weight of 490.58 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(2-fluoro-4-pyridinyl)methoxymethyl]-3-phenyl-1,6-naphthyridin-2-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 58524872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).