tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate

C17H17F2N3O3 — CID 58258940

IUPACtert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cncc(F)c1)c1ncc(C=O)cc1F
InChIInChI=1S/C17H17F2N3O3/c1-17(2,3)25-16(24)22(9-11-4-13(18)8-20-6-11)15-14(19)5-12(10-23)7-21-15/h4-8,10H,9H2,1-3H3
InChIKeyNUPRRTWPAPAPFE-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate

tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate (PubChem CID 58258940) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate
PubChem CID58258940
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Nametert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cncc(F)c1)c1ncc(C=O)cc1F
InChIInChI=1S/C17H17F2N3O3/c1-17(2,3)25-16(24)22(9-11-4-13(18)8-20-6-11)15-14(19)5-12(10-23)7-21-15/h4-8,10H,9H2,1-3H3
InChIKeyNUPRRTWPAPAPFE-UHFFFAOYSA-N
XLogP3.51
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)-N-[(4-methoxyphenyl)methyl]carbamate
CID 58259284
tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate
CID 89294160
tert-butyl N-(4-fluoro-5-formylpyrimidin-2-yl)-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 58259470
tert-butyl N-[(5-bromo-3-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22265925
5-fluoropyridine-3-carbaldehyde;1-(5-fluoro-3-pyridinyl)-N-methylmethanamine;methane
CID 158330652
carboxy-[3-[(2,6-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(6-formyl-3-pyridinyl)pyrazin-2-yl]carbamic acid
CID 118589771
tert-butyl N-(2,6-difluoro-4-formylphenyl)carbamate
CID 84805526
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
CID 170412917
1-N-[(5-fluoro-3-pyridinyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 104953350
tert-butyl N-[3-(5-fluoro-3-pyridinyl)prop-2-enyl]carbamate
CID 169466948
tert-butyl 2-[2,6-difluoro-4-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]acetate
CID 146885124
tert-butyl N-[(4-fluorophenyl)methyl]-N-(5-formyl-4,5-dihydro-1,3-thiazol-2-yl)carbamate
CID 89270445

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate (CID 58258940) is tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cncc(F)c1)c1ncc(C=O)cc1F.
What is the InChIKey of tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate?
The InChIKey is NUPRRTWPAPAPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-17(2,3)25-16(24)22(9-11-4-13(18)8-20-6-11)15-14(19)5-12(10-23)7-21-15/h4-8,10H,9H2,1-3H3.
What are the key properties of tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate?
tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate has a molecular weight of 349.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-fluoro-5-formyl-2-pyridinyl)-N-[(5-fluoro-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 58258940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).