(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide

C25H30FN5O4 — CID 66547911

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C25H30FN5O4/c26-21-8-5-18(6-9-21)19-7-10-23(27-14-19)29-24(33)22-11-12-28-31(22)25(34)20(15-30(35)16-32)13-17-3-1-2-4-17/h5-10,14,16-17,20,22,28,35H,1-4,11-13,15H2,(H,27,29,33)/t20-,22+/m1/s1
InChIKeyNTAWOQGCEVZBFN-IRLDBZIGSA-N
MW483.54 g/mol
LogP2.98
Rot. Bonds9

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide (PubChem CID 66547911) has the molecular formula C25H30FN5O4 and a molecular weight of 483.54 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide
PubChem CID66547911
Molecular FormulaC25H30FN5O4
Molecular Weight483.54 g/mol
Exact Mass483.23
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C25H30FN5O4/c26-21-8-5-18(6-9-21)19-7-10-23(27-14-19)29-24(33)22-11-12-28-31(22)25(34)20(15-30(35)16-32)13-17-3-1-2-4-17/h5-10,14,16-17,20,22,28,35H,1-4,11-13,15H2,(H,27,29,33)/t20-,22+/m1/s1
InChIKeyNTAWOQGCEVZBFN-IRLDBZIGSA-N
XLogP2.98
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 52.98
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-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide (CID 66547911) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ccc(-c2ccc(F)cc2)cn1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide?
The InChIKey is NTAWOQGCEVZBFN-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H30FN5O4/c26-21-8-5-18(6-9-21)19-7-10-23(27-14-19)29-24(33)22-11-12-28-31(22)25(34)20(15-30(35)16-32)13-17-3-1-2-4-17/h5-10,14,16-17,20,22,28,35H,1-4,11-13,15H2,(H,27,29,33)/t20-,22+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide has a molecular weight of 483.54 g/mol, XLogP of 2.98, 9 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-[5-(4-fluorophenyl)-2-pyridinyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 66547911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).