1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide

C18H24FN5O4 — CID 74332358

IUPAC1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide
SMILESO=CN(O)CC(CC1CCC1)C(=O)N1CC(F)CC1C(=O)Nc1ccncn1
InChIInChI=1S/C18H24FN5O4/c19-14-7-15(17(26)22-16-4-5-20-10-21-16)24(9-14)18(27)13(8-23(28)11-25)6-12-2-1-3-12/h4-5,10-15,28H,1-3,6-9H2,(H,20,21,22,26)
InChIKeyJIAXXMHAPPHFLB-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.01
Rot. Bonds8

About 1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide

1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide (PubChem CID 74332358) has the molecular formula C18H24FN5O4 and a molecular weight of 393.42 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide
PubChem CID74332358
Molecular FormulaC18H24FN5O4
Molecular Weight393.42 g/mol
Exact Mass393.18
IUPAC Name1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide
SMILESO=CN(O)CC(CC1CCC1)C(=O)N1CC(F)CC1C(=O)Nc1ccncn1
InChIInChI=1S/C18H24FN5O4/c19-14-7-15(17(26)22-16-4-5-20-10-21-16)24(9-14)18(27)13(8-23(28)11-25)6-12-2-1-3-12/h4-5,10-15,28H,1-3,6-9H2,(H,20,21,22,26)
InChIKeyJIAXXMHAPPHFLB-UHFFFAOYSA-N
XLogP1.01
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide
CID 155511087
(6S)-5-[(2R)-2-(cyclopentylmethyl)-4-(hydroxyamino)-4-oxobutanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide
CID 132134474
(2S)-1-N-(2-cyclopentylethyl)-1-N-[2-(hydroxyamino)-2-oxoethyl]-2-N-pyrimidin-2-ylpyrrolidine-1,2-dicarboxamide
CID 59908754
acetic acid;(2R,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide
CID 44532113
(2S,3S)-2-fluoro-N-hydroxy-3-[(2S)-2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]heptanamide
CID 76326228
acetic acid;(2S,3S)-N-[(2S)-1-[(4-aminopyrimidin-2-yl)amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-(cyclohexylmethyl)-3-[formyl(hydroxy)amino]hexanamide
CID 115824208
(2S,4R)-1-[(2R)-2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide
CID 24849361
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide
CID 66546514
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide
CID 66548819
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide
CID 66548823
2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide
CID 77136694
2-[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide
CID 77137619

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide (CID 74332358) is 1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide is O=CN(O)CC(CC1CCC1)C(=O)N1CC(F)CC1C(=O)Nc1ccncn1.
What is the InChIKey of 1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide?
The InChIKey is JIAXXMHAPPHFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O4/c19-14-7-15(17(26)22-16-4-5-20-10-21-16)24(9-14)18(27)13(8-23(28)11-25)6-12-2-1-3-12/h4-5,10-15,28H,1-3,6-9H2,(H,20,21,22,26).
What are the key properties of 1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide?
1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-fluoro-N-pyrimidin-4-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 74332358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).