tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate

C21H25Cl2FN4O3 — CID 130474678

IUPACtert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCC(=O)Nc1ccc(F)nc1N)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H25Cl2FN4O3/c1-21(2,3)31-20(30)28(12-13-9-14(22)11-15(23)10-13)8-4-5-18(29)26-16-6-7-17(24)27-19(16)25/h6-7,9-11H,4-5,8,12H2,1-3H3,(H2,25,27)(H,26,29)
InChIKeyMWOHLNRCUVICNL-UHFFFAOYSA-N
MW471.36 g/mol
LogP5.27
Rot. Bonds7

About tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate

tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate (PubChem CID 130474678) has the molecular formula C21H25Cl2FN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate
PubChem CID130474678
Molecular FormulaC21H25Cl2FN4O3
Molecular Weight471.36 g/mol
Exact Mass470.13
IUPAC Nametert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCC(=O)Nc1ccc(F)nc1N)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C21H25Cl2FN4O3/c1-21(2,3)31-20(30)28(12-13-9-14(22)11-15(23)10-13)8-4-5-18(29)26-16-6-7-17(24)27-19(16)25/h6-7,9-11H,4-5,8,12H2,1-3H3,(H2,25,27)(H,26,29)
InChIKeyMWOHLNRCUVICNL-UHFFFAOYSA-N
XLogP5.27
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.36
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate with MolForge

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Related Compounds

[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl] N-[(3,5-dichlorophenyl)methyl]carbamate
CID 130448052
tert-butyl N-[6-(2-aminoanilino)-6-oxohexyl]-N-(naphthalen-2-ylmethyl)carbamate
CID 58982171
tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)carbamothioylamino]-1-(3,5-dichlorophenyl)butan-2-yl]carbamate
CID 118878817
tert-butyl N-[4-(2-fluoro-4-methylanilino)-4-oxobutyl]-N-methylcarbamate
CID 47082010
tert-butyl N-(2-aminoethyl)-N-[(3-chlorophenyl)methyl]carbamate
CID 25209338
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519
tert-butyl N-[4-(2,5-dimethylanilino)-4-oxobutyl]-N-methylcarbamate
CID 60596780
tert-butyl N-[(3-chlorophenyl)methyl]-N-(2-hydroxyethyl)carbamate
CID 25209043
tert-butyl N-[[3-chloro-5-(4-methylpentyl)phenyl]methyl]-N-(2-methylpropyl)carbamate
CID 58531470
tert-butyl N-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]carbamate
CID 25209344
tert-butyl N-[(3-chlorophenyl)methyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
CID 139930735
tert-butyl N-[(3,5-ditert-butylphenyl)methyl]-N-[5-[[3-(3,5-dimethylanilino)-3-oxopropyl]amino]-5-oxopentyl]carbamate
CID 46221208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate (CID 130474678) is tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(CCCC(=O)Nc1ccc(F)nc1N)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate?
The InChIKey is MWOHLNRCUVICNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2FN4O3/c1-21(2,3)31-20(30)28(12-13-9-14(22)11-15(23)10-13)8-4-5-18(29)26-16-6-7-17(24)27-19(16)25/h6-7,9-11H,4-5,8,12H2,1-3H3,(H2,25,27)(H,26,29).
What are the key properties of tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate?
tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate has a molecular weight of 471.36 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2-amino-6-fluoro-3-pyridinyl)amino]-4-oxobutyl]-N-[(3,5-dichlorophenyl)methyl]carbamate is sourced from PubChem (CID 130474678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).