tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate

C18H19F2N3O4 — CID 171504618

IUPACtert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate
SMILESCOc1cc(C(F)F)ncc1-c1nccc(NC(=O)OC(C)(C)C)c1C=O
InChIInChI=1S/C18H19F2N3O4/c1-18(2,3)27-17(25)23-12-5-6-21-15(11(12)9-24)10-8-22-13(16(19)20)7-14(10)26-4/h5-9,16H,1-4H3,(H,21,23,25)
InChIKeyLCFNCDFEIPHBIQ-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.25
Rot. Bonds5

About tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate

tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate (PubChem CID 171504618) has the molecular formula C18H19F2N3O4 and a molecular weight of 379.36 g/mol. Its IUPAC name is tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate
PubChem CID171504618
Molecular FormulaC18H19F2N3O4
Molecular Weight379.36 g/mol
Exact Mass379.13
IUPAC Nametert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate
SMILESCOc1cc(C(F)F)ncc1-c1nccc(NC(=O)OC(C)(C)C)c1C=O
InChIInChI=1S/C18H19F2N3O4/c1-18(2,3)27-17(25)23-12-5-6-21-15(11(12)9-24)10-8-22-13(16(19)20)7-14(10)26-4/h5-9,16H,1-4H3,(H,21,23,25)
InChIKeyLCFNCDFEIPHBIQ-UHFFFAOYSA-N
XLogP4.25
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[6-(difluoromethoxy)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate
CID 171504533
tert-butyl N-[2-(6-chloro-4-methoxy-3-pyridinyl)-3-formyl-4-pyridinyl]carbamate
CID 171504505
tert-butyl N-(2-fluoro-3-formyl-4-methoxyphenyl)carbamate
CID 84808640
tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 171504615
tert-butyl N-(5-formyl-3-methoxy-2-pyridinyl)carbamate
CID 118956788
tert-butyl N-(5-formyl-2-methoxyphenyl)carbamate;methanol
CID 144638830
tert-butyl N-(5-fluoro-3-formyl-2-hydroxy-4-methylphenyl)carbamate
CID 84808638
tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate
CID 170730754
tert-butyl N-(4-formyl-2,6-dimethoxyphenyl)carbamate
CID 84812097
tert-butyl N-(5-hydroxy-2-methoxyphenyl)carbamate
CID 152536591
tert-butyl N-(2-fluoro-3-formyl-4-methoxy-5-methylphenyl)carbamate
CID 84812678
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate (CID 171504618) is tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate is COc1cc(C(F)F)ncc1-c1nccc(NC(=O)OC(C)(C)C)c1C=O.
What is the InChIKey of tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate?
The InChIKey is LCFNCDFEIPHBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O4/c1-18(2,3)27-17(25)23-12-5-6-21-15(11(12)9-24)10-8-22-13(16(19)20)7-14(10)26-4/h5-9,16H,1-4H3,(H,21,23,25).
What are the key properties of tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate?
tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate has a molecular weight of 379.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-(difluoromethyl)-4-methoxy-3-pyridinyl]-3-formyl-4-pyridinyl]carbamate is sourced from PubChem (CID 171504618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).