N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide

C23H36FN3O5 — CID 150716959

IUPACN-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide
SMILESCOC1CN(c2ccc(C(=O)N[C@H](COCCCF)CC(C)C)nc2OCC2COC2)C1
InChIInChI=1S/C23H36FN3O5/c1-16(2)9-18(15-30-8-4-7-24)25-22(28)20-5-6-21(27-10-19(11-27)29-3)23(26-20)32-14-17-12-31-13-17/h5-6,16-19H,4,7-15H2,1-3H3,(H,25,28)/t18-/m0/s1
InChIKeyJPBPLSOEFFZUPC-SFHVURJKSA-N
MW453.56 g/mol
LogP2.46
Rot. Bonds14

About N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide

N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide (PubChem CID 150716959) has the molecular formula C23H36FN3O5 and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide
PubChem CID150716959
Molecular FormulaC23H36FN3O5
Molecular Weight453.56 g/mol
Exact Mass453.26
IUPAC NameN-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide
SMILESCOC1CN(c2ccc(C(=O)N[C@H](COCCCF)CC(C)C)nc2OCC2COC2)C1
InChIInChI=1S/C23H36FN3O5/c1-16(2)9-18(15-30-8-4-7-24)25-22(28)20-5-6-21(27-10-19(11-27)29-3)23(26-20)32-14-17-12-31-13-17/h5-6,16-19H,4,7-15H2,1-3H3,(H,25,28)/t18-/m0/s1
InChIKeyJPBPLSOEFFZUPC-SFHVURJKSA-N
XLogP2.46
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide?
The IUPAC name of N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide (CID 150716959) is N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide?
The canonical SMILES for N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide is COC1CN(c2ccc(C(=O)N[C@H](COCCCF)CC(C)C)nc2OCC2COC2)C1.
What is the InChIKey of N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide?
The InChIKey is JPBPLSOEFFZUPC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36FN3O5/c1-16(2)9-18(15-30-8-4-7-24)25-22(28)20-5-6-21(27-10-19(11-27)29-3)23(26-20)32-14-17-12-31-13-17/h5-6,16-19H,4,7-15H2,1-3H3,(H,25,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide?
N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 2.46, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(3-fluoropropoxy)-4-methylpentan-2-yl]-5-(3-methoxyazetidin-1-yl)-6-(oxetan-3-ylmethoxy)pyridine-2-carboxamide is sourced from PubChem (CID 150716959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).