6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide

C18H22ClN3O2 — CID 58533705

IUPAC6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(COc2cncc(Cl)c2)nc1)C(C)(C)C
InChIInChI=1S/C18H22ClN3O2/c1-12(18(2,3)4)22-17(23)13-5-6-15(21-8-13)11-24-16-7-14(19)9-20-10-16/h5-10,12H,11H2,1-4H3,(H,22,23)/t12-/m1/s1
InChIKeyYPNLQJQHMCTMML-GFCCVEGCSA-N
MW347.85 g/mol
LogP3.87
Rot. Bonds5

About 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide

6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide (PubChem CID 58533705) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide
PubChem CID58533705
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(COc2cncc(Cl)c2)nc1)C(C)(C)C
InChIInChI=1S/C18H22ClN3O2/c1-12(18(2,3)4)22-17(23)13-5-6-15(21-8-13)11-24-16-7-14(19)9-20-10-16/h5-10,12H,11H2,1-4H3,(H,22,23)/t12-/m1/s1
InChIKeyYPNLQJQHMCTMML-GFCCVEGCSA-N
XLogP3.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide (CID 58533705) is 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1ccc(COc2cncc(Cl)c2)nc1)C(C)(C)C.
What is the InChIKey of 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide?
The InChIKey is YPNLQJQHMCTMML-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-12(18(2,3)4)22-17(23)13-5-6-15(21-8-13)11-24-16-7-14(19)9-20-10-16/h5-10,12H,11H2,1-4H3,(H,22,23)/t12-/m1/s1.
What are the key properties of 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide?
6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-3-pyridinyl)oxymethyl]-N-[(2R)-3,3-dimethylbutan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58533705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).