tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate

C30H29F2N3O2 — CID 152811384

IUPACtert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCc1nccc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(F)(F)C4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C30H29F2N3O2/c1-19-23-16-24(20-8-6-5-7-9-20)26(34-25(23)14-15-33-19)21-10-12-22(13-11-21)29(17-30(31,32)18-29)35-27(36)37-28(2,3)4/h5-16H,17-18H2,1-4H3,(H,35,36)
InChIKeySRFUUHHULPWEAM-UHFFFAOYSA-N
MW501.58 g/mol
LogP7.42
Rot. Bonds4

About tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate

tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate (PubChem CID 152811384) has the molecular formula C30H29F2N3O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
PubChem CID152811384
Molecular FormulaC30H29F2N3O2
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Nametert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
SMILESCc1nccc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(F)(F)C4)cc3)c(-c3ccccc3)cc12
InChIInChI=1S/C30H29F2N3O2/c1-19-23-16-24(20-8-6-5-7-9-20)26(34-25(23)14-15-33-19)21-10-12-22(13-11-21)29(17-30(31,32)18-29)35-27(36)37-28(2,3)4/h5-16H,17-18H2,1-4H3,(H,35,36)
InChIKeySRFUUHHULPWEAM-UHFFFAOYSA-N
XLogP7.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(3,3-difluoro-1-phenylcyclobutyl)carbamate
CID 171921911
tert-butyl N-[1-[4-[5-hydroxy-6-(hydroxyamino)-3-phenylquinolin-2-yl]phenyl]cyclobutyl]carbamate
CID 137030092
tert-butyl N-[1-[4-(6-chloro-3-phenyl-1,7-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 58524156
2-[4-(1-aminocyclobutyl)phenyl]-3-phenyl-1,6-naphthyridine-5-carbonitrile;tert-butyl N-[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate;tert-butyl N-[1-[4-(5-cyano-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate
CID 158821519
3,3-dimethyl-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutan-1-amine
CID 163851685
tert-butyl N-[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]-3-fluorocyclobutyl]carbamate
CID 141491058
[1-[4-(5-chloro-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl] N-tert-butylcarbamate
CID 90991099
[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid
CID 121438904
tert-butyl N-[1-[4-(3-hydroxy-2-methyl-8-phenyl-4,5-dihydroimidazo[4,5-f]quinolin-7-yl)phenyl]cyclobutyl]carbamate
CID 123557753
tert-butyl N-[1-[4-(2-methyl-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]cyclopentyl]carbamate
CID 66665427
tert-butyl N-[1-[4-(2,6-diphenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]carbamate
CID 66823461
tert-butyl N-[1-[4-(3-methyl-7-phenylimidazo[1,2-b]pyridazin-6-yl)phenyl]cyclobutyl]carbamate
CID 86692117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate (CID 152811384) is tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate is Cc1nccc2nc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC(F)(F)C4)cc3)c(-c3ccccc3)cc12.
What is the InChIKey of tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate?
The InChIKey is SRFUUHHULPWEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N3O2/c1-19-23-16-24(20-8-6-5-7-9-20)26(34-25(23)14-15-33-19)21-10-12-22(13-11-21)29(17-30(31,32)18-29)35-27(36)37-28(2,3)4/h5-16H,17-18H2,1-4H3,(H,35,36).
What are the key properties of tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate?
tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate has a molecular weight of 501.58 g/mol, XLogP of 7.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,3-difluoro-1-[4-(5-methyl-3-phenyl-1,6-naphthyridin-2-yl)phenyl]cyclobutyl]carbamate is sourced from PubChem (CID 152811384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).