6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide

C22H23BrClN3O2 — CID 167417333

IUPAC6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(Br)nc1)C1C(C)(C)C(Oc2ccc([N+]#[C-])c(Cl)c2)C1(C)C
InChIInChI=1S/C22H23BrClN3O2/c1-21(2)19(27(6)18(28)13-7-10-17(23)26-12-13)22(3,4)20(21)29-14-8-9-16(25-5)15(24)11-14/h7-12,19-20H,1-4,6H3/i6D3
InChIKeyNKFDURQFEHVULL-UNLAWSRZSA-N
MW479.82 g/mol
LogP6.00
Rot. Bonds5

About 6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide

6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide (PubChem CID 167417333) has the molecular formula C22H23BrClN3O2 and a molecular weight of 479.82 g/mol. Its IUPAC name is 6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide
PubChem CID167417333
Molecular FormulaC22H23BrClN3O2
Molecular Weight479.82 g/mol
Exact Mass478.09
IUPAC Name6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide
SMILES[2H]C([2H])([2H])N(C(=O)c1ccc(Br)nc1)C1C(C)(C)C(Oc2ccc([N+]#[C-])c(Cl)c2)C1(C)C
InChIInChI=1S/C22H23BrClN3O2/c1-21(2)19(27(6)18(28)13-7-10-17(23)26-12-13)22(3,4)20(21)29-14-8-9-16(25-5)15(24)11-14/h7-12,19-20H,1-4,6H3/i6D3
InChIKeyNKFDURQFEHVULL-UNLAWSRZSA-N
XLogP6.00
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.82
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-methylpyridine-3-carboxamide
CID 170513934
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-propan-2-ylpyridine-3-carboxamide
CID 153454114
N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(deuteriomethyl)-4-iodobenzamide
CID 155671665
N-[3-(3-bromo-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 167417892
2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-(6-piperazin-1-yl-3-pyridinyl)ethanone
CID 157299397
N-[4-(3-chloro-4-isocyanophenoxy)cyclohexyl]-2-methylpyrimidine-5-carboxamide
CID 155642446
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-3-fluoro-4-methylbenzamide
CID 170513653
N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-(4-formylpiperidin-1-yl)pyridine-3-carboxamide
CID 170666615
N-[(1S,3S)-3-(3-chloro-4-isocyanophenoxy)-2,2-dimethylcyclobutyl]-4-methylbenzamide
CID 170513897
3-chloro-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5H-pyrrolo[3,4-b]pyrazin-7-one
CID 167417560
2-bromo-6-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-7,7a-dihydro-4aH-pyrrolo[3,4-b]pyridin-5-one
CID 167417217
2-[4-[[4-[5-[[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 153454080

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The IUPAC name of 6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide (CID 167417333) is 6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide is [2H]C([2H])([2H])N(C(=O)c1ccc(Br)nc1)C1C(C)(C)C(Oc2ccc([N+]#[C-])c(Cl)c2)C1(C)C.
What is the InChIKey of 6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide?
The InChIKey is NKFDURQFEHVULL-UNLAWSRZSA-N. The full InChI is InChI=1S/C22H23BrClN3O2/c1-21(2)19(27(6)18(28)13-7-10-17(23)26-12-13)22(3,4)20(21)29-14-8-9-16(25-5)15(24)11-14/h7-12,19-20H,1-4,6H3/i6D3.
What are the key properties of 6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide?
6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide has a molecular weight of 479.82 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-N-(trideuteriomethyl)pyridine-3-carboxamide is sourced from PubChem (CID 167417333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).