(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide

C18H25FN6O4 — CID 66546512

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ncc(F)cn1
InChIInChI=1S/C18H25FN6O4/c19-14-8-20-18(21-9-14)23-16(27)15-5-6-22-25(15)17(28)13(10-24(29)11-26)7-12-3-1-2-4-12/h8-9,11-13,15,22,29H,1-7,10H2,(H,20,21,23,27)/t13-,15+/m1/s1
InChIKeyVELWWERKTAOKRP-HIFRSBDPSA-N
MW408.43 g/mol
LogP0.70
Rot. Bonds8

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide (PubChem CID 66546512) has the molecular formula C18H25FN6O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide
PubChem CID66546512
Molecular FormulaC18H25FN6O4
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ncc(F)cn1
InChIInChI=1S/C18H25FN6O4/c19-14-8-20-18(21-9-14)23-16(27)15-5-6-22-25(15)17(28)13(10-24(29)11-26)7-12-3-1-2-4-12/h8-9,11-13,15,22,29H,1-7,10H2,(H,20,21,23,27)/t13-,15+/m1/s1
InChIKeyVELWWERKTAOKRP-HIFRSBDPSA-N
XLogP0.70
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide (CID 66546512) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ncc(F)cn1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide?
The InChIKey is VELWWERKTAOKRP-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25FN6O4/c19-14-8-20-18(21-9-14)23-16(27)15-5-6-22-25(15)17(28)13(10-24(29)11-26)7-12-3-1-2-4-12/h8-9,11-13,15,22,29H,1-7,10H2,(H,20,21,23,27)/t13-,15+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoropyrimidin-2-yl)pyrazolidine-3-carboxamide is sourced from PubChem (CID 66546512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).