tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate

C31H29FN4O2 — CID 58524617

IUPACtert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate
SMILESCC1(F)CC(NC(=O)OC(C)(C)C)(c2ccc(-c3nc4ccnc(C#N)c4cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C31H29FN4O2/c1-29(2,3)38-28(37)36-31(18-30(4,32)19-31)22-12-10-21(11-13-22)27-23(20-8-6-5-7-9-20)16-24-25(35-27)14-15-34-26(24)17-33/h5-16H,18-19H2,1-4H3,(H,36,37)
InChIKeyJKEYNQWRADAYNO-UHFFFAOYSA-N
MW508.60 g/mol
LogP7.08
Rot. Bonds4

About tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate

tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate (PubChem CID 58524617) has the molecular formula C31H29FN4O2 and a molecular weight of 508.60 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate
PubChem CID58524617
Molecular FormulaC31H29FN4O2
Molecular Weight508.60 g/mol
Exact Mass508.23
IUPAC Nametert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate
SMILESCC1(F)CC(NC(=O)OC(C)(C)C)(c2ccc(-c3nc4ccnc(C#N)c4cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C31H29FN4O2/c1-29(2,3)38-28(37)36-31(18-30(4,32)19-31)22-12-10-21(11-13-22)27-23(20-8-6-5-7-9-20)16-24-25(35-27)14-15-34-26(24)17-33/h5-16H,18-19H2,1-4H3,(H,36,37)
InChIKeyJKEYNQWRADAYNO-UHFFFAOYSA-N
XLogP7.08
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate (CID 58524617) is tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate is CC1(F)CC(NC(=O)OC(C)(C)C)(c2ccc(-c3nc4ccnc(C#N)c4cc3-c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate?
The InChIKey is JKEYNQWRADAYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O2/c1-29(2,3)38-28(37)36-31(18-30(4,32)19-31)22-12-10-21(11-13-22)27-23(20-8-6-5-7-9-20)16-24-25(35-27)14-15-34-26(24)17-33/h5-16H,18-19H2,1-4H3,(H,36,37).
What are the key properties of tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate?
tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate has a molecular weight of 508.60 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]-3-fluoro-3-methylcyclobutyl]carbamate is sourced from PubChem (CID 58524617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).