methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

C17H19BrF5NO4 — CID 22668796

IUPACmethyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(Br)C(OC)OC)c1CC1CC1
InChIInChI=1S/C17H19BrF5NO4/c1-26-15(25)10-8(6-7-4-5-7)9(11(18)16(27-2)28-3)13(17(21,22)23)24-12(10)14(19)20/h7,11,14,16H,4-6H2,1-3H3
InChIKeyNXUGQDPIBBQYHI-UHFFFAOYSA-N
MW476.24 g/mol
LogP4.83
Rot. Bonds8

About methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate

methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 22668796) has the molecular formula C17H19BrF5NO4 and a molecular weight of 476.24 g/mol. Its IUPAC name is methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID22668796
Molecular FormulaC17H19BrF5NO4
Molecular Weight476.24 g/mol
Exact Mass475.04
IUPAC Namemethyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(Br)C(OC)OC)c1CC1CC1
InChIInChI=1S/C17H19BrF5NO4/c1-26-15(25)10-8(6-7-4-5-7)9(11(18)16(27-2)28-3)13(17(21,22)23)24-12(10)14(19)20/h7,11,14,16H,4-6H2,1-3H3
InChIKeyNXUGQDPIBBQYHI-UHFFFAOYSA-N
XLogP4.83
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.24
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate (CID 22668796) is methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(Br)C(OC)OC)c1CC1CC1.
What is the InChIKey of methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is NXUGQDPIBBQYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF5NO4/c1-26-15(25)10-8(6-7-4-5-7)9(11(18)16(27-2)28-3)13(17(21,22)23)24-12(10)14(19)20/h7,11,14,16H,4-6H2,1-3H3.
What are the key properties of methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate?
methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 476.24 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-bromo-2,2-dimethoxyethyl)-4-(cyclopropylmethyl)-2-(difluoromethyl)-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 22668796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).