1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea

C24H33FN4O3 — CID 142686789

IUPAC1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea
SMILESCCCC[C@H](CNOCc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ccc(F)cn1)C(C)C
InChIInChI=1S/C24H33FN4O3/c1-4-5-11-19(14-27-32-16-18-9-7-6-8-10-18)23(30)22(17(2)3)29-24(31)28-21-13-12-20(25)15-26-21/h6-10,12-13,15,17,19,22,27H,4-5,11,14,16H2,1-3H3,(H2,26,28,29,31)/t19-,22+/m1/s1
InChIKeyUAJQOLFRAQWKNM-KNQAVFIVSA-N
MW444.55 g/mol
LogP4.46
Rot. Bonds13

About 1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea

1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea (PubChem CID 142686789) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea
PubChem CID142686789
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Name1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea
SMILESCCCC[C@H](CNOCc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ccc(F)cn1)C(C)C
InChIInChI=1S/C24H33FN4O3/c1-4-5-11-19(14-27-32-16-18-9-7-6-8-10-18)23(30)22(17(2)3)29-24(31)28-21-13-12-20(25)15-26-21/h6-10,12-13,15,17,19,22,27H,4-5,11,14,16H2,1-3H3,(H2,26,28,29,31)/t19-,22+/m1/s1
InChIKeyUAJQOLFRAQWKNM-KNQAVFIVSA-N
XLogP4.46
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea (CID 142686789) is 1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea is CCCC[C@H](CNOCc1ccccc1)C(=O)[C@@H](NC(=O)Nc1ccc(F)cn1)C(C)C.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea?
The InChIKey is UAJQOLFRAQWKNM-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H33FN4O3/c1-4-5-11-19(14-27-32-16-18-9-7-6-8-10-18)23(30)22(17(2)3)29-24(31)28-21-13-12-20(25)15-26-21/h6-10,12-13,15,17,19,22,27H,4-5,11,14,16H2,1-3H3,(H2,26,28,29,31)/t19-,22+/m1/s1.
What are the key properties of 1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea?
1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea has a molecular weight of 444.55 g/mol, XLogP of 4.46, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)-3-[(3S,5R)-2-methyl-4-oxo-5-[(phenylmethoxyamino)methyl]nonan-3-yl]urea is sourced from PubChem (CID 142686789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).