tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate

C20H28BrN3O4 — CID 166888708

IUPACtert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
SMILESCOc1cc(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cnc1Br
InChIInChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(26)24-16(15(11-5-6-11)12-7-8-12)18(25)23-13-9-14(27-4)17(21)22-10-13/h9-12,15-16H,5-8H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyFTEIFKKOHXDVKO-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.12
Rot. Bonds7

About tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate (PubChem CID 166888708) has the molecular formula C20H28BrN3O4 and a molecular weight of 454.37 g/mol. Its IUPAC name is tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
PubChem CID166888708
Molecular FormulaC20H28BrN3O4
Molecular Weight454.37 g/mol
Exact Mass453.13
IUPAC Nametert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
SMILESCOc1cc(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cnc1Br
InChIInChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(26)24-16(15(11-5-6-11)12-7-8-12)18(25)23-13-9-14(27-4)17(21)22-10-13/h9-12,15-16H,5-8H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyFTEIFKKOHXDVKO-UHFFFAOYSA-N
XLogP4.12
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.12
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-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(2-bromopyrimidin-5-yl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 175433675
tert-butyl N-[(2S)-1,1-dicyclopropyl-3-oxo-3-[(1-oxo-2,3-dihydroinden-5-yl)amino]propan-2-yl]carbamate;molecular hydrogen
CID 177368449
tert-butyl N-[(2S)-1-[(5-bromo-6-chloro-2-pyridinyl)amino]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 175433303
tert-butyl N-[(2S)-1-[[(1R)-1-[[(2R)-2-acetamido-2-cyclopropylacetyl]amino]-2,3-dihydro-1H-inden-5-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate
CID 177368487
tert-butyl N-(1-amino-3,3-dicyclopropyl-1-oxopropan-2-yl)carbamate
CID 166470828
tert-butyl N-(5-bromo-6-methoxy-3-pyridinyl)carbamate
CID 73010774
tert-butyl N-[1,1-dicyclopropyl-3-[4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate
CID 175152196
tert-butyl N-[(1S)-2-[(5-bromo-2-pyridinyl)amino]-1-(4-methylcyclohexyl)-2-oxoethyl]carbamate
CID 166889051
tert-butyl N-[4-methoxy-6-(methylcarbamoyl)-3-pyridinyl]carbamate
CID 178125649
tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
CID 166470852
tert-butyl N-[1,1-dicyclopropyl-3-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-3-(2-trimethylsilylethoxymethyl)anilino]-3-oxopropan-2-yl]carbamate
CID 175152188
N-[(2S)-1,1-dicyclopropyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxy-3-pyridinyl]amino]-3-oxopropan-2-yl]-2-ethylpyrazole-3-carboxamide
CID 166888775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate (CID 166888708) is tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate is COc1cc(NC(=O)C(NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cnc1Br.
What is the InChIKey of tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?
The InChIKey is FTEIFKKOHXDVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O4/c1-20(2,3)28-19(26)24-16(15(11-5-6-11)12-7-8-12)18(25)23-13-9-14(27-4)17(21)22-10-13/h9-12,15-16H,5-8H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate has a molecular weight of 454.37 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(6-bromo-5-methoxy-3-pyridinyl)amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166888708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).