(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide

C19H24FN5O4 — CID 66546515

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1N=CC[C@H]1C(=O)Nc1cccc(F)n1
InChIInChI=1S/C19H24FN5O4/c20-16-6-3-7-17(22-16)23-18(27)15-8-9-21-25(15)19(28)14(11-24(29)12-26)10-13-4-1-2-5-13/h3,6-7,9,12-15,29H,1-2,4-5,8,10-11H2,(H,22,23,27)/t14-,15+/m1/s1
InChIKeyQDYPLMLYYZXHEW-CABCVRRESA-N
MW405.43 g/mol
LogP1.79
Rot. Bonds8

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide (PubChem CID 66546515) has the molecular formula C19H24FN5O4 and a molecular weight of 405.43 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide
PubChem CID66546515
Molecular FormulaC19H24FN5O4
Molecular Weight405.43 g/mol
Exact Mass405.18
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1N=CC[C@H]1C(=O)Nc1cccc(F)n1
InChIInChI=1S/C19H24FN5O4/c20-16-6-3-7-17(22-16)23-18(27)15-8-9-21-25(15)19(28)14(11-24(29)12-26)10-13-4-1-2-5-13/h3,6-7,9,12-15,29H,1-2,4-5,8,10-11H2,(H,22,23,27)/t14-,15+/m1/s1
InChIKeyQDYPLMLYYZXHEW-CABCVRRESA-N
XLogP1.79
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide (CID 66546515) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1N=CC[C@H]1C(=O)Nc1cccc(F)n1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is QDYPLMLYYZXHEW-CABCVRRESA-N. The full InChI is InChI=1S/C19H24FN5O4/c20-16-6-3-7-17(22-16)23-18(27)15-8-9-21-25(15)19(28)14(11-24(29)12-26)10-13-4-1-2-5-13/h3,6-7,9,12-15,29H,1-2,4-5,8,10-11H2,(H,22,23,27)/t14-,15+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(6-fluoro-2-pyridinyl)-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 66546515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).