(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide

C20H26F3N5O4 — CID 66547398

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C20H26F3N5O4/c21-20(22,23)15-5-7-24-17(10-15)26-18(30)16-6-8-25-28(16)19(31)14(11-27(32)12-29)9-13-3-1-2-4-13/h5,7,10,12-14,16,25,32H,1-4,6,8-9,11H2,(H,24,26,30)/t14-,16+/m1/s1
InChIKeyUEWPJDPYOHARAU-ZBFHGGJFSA-N
MW457.45 g/mol
LogP2.19
Rot. Bonds8

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide (PubChem CID 66547398) has the molecular formula C20H26F3N5O4 and a molecular weight of 457.45 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide
PubChem CID66547398
Molecular FormulaC20H26F3N5O4
Molecular Weight457.45 g/mol
Exact Mass457.19
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C20H26F3N5O4/c21-20(22,23)15-5-7-24-17(10-15)26-18(30)16-6-8-25-28(16)19(31)14(11-27(32)12-29)9-13-3-1-2-4-13/h5,7,10,12-14,16,25,32H,1-4,6,8-9,11H2,(H,24,26,30)/t14-,16+/m1/s1
InChIKeyUEWPJDPYOHARAU-ZBFHGGJFSA-N
XLogP2.19
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.19
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide (CID 66547398) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1cc(C(F)(F)F)ccn1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide?
The InChIKey is UEWPJDPYOHARAU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H26F3N5O4/c21-20(22,23)15-5-7-24-17(10-15)26-18(30)16-6-8-25-28(16)19(31)14(11-27(32)12-29)9-13-3-1-2-4-13/h5,7,10,12-14,16,25,32H,1-4,6,8-9,11H2,(H,24,26,30)/t14-,16+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 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-[4-(trifluoromethyl)-2-pyridinyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 66547398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).