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

C18H25FN6O4 — CID 66548823

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ccnc(F)n1
InChIInChI=1S/C18H25FN6O4/c19-18-20-7-6-15(23-18)22-16(27)14-5-8-21-25(14)17(28)13(10-24(29)11-26)9-12-3-1-2-4-12/h6-7,11-14,21,29H,1-5,8-10H2,(H,20,22,23,27)/t13-,14+/m1/s1
InChIKeySUODZHXHJWOCDA-KGLIPLIRSA-N
MW408.43 g/mol
LogP0.70
Rot. Bonds8

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

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide (PubChem CID 66548823) 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-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide
PubChem CID66548823
Molecular FormulaC18H25FN6O4
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ccnc(F)n1
InChIInChI=1S/C18H25FN6O4/c19-18-20-7-6-15(23-18)22-16(27)14-5-8-21-25(14)17(28)13(10-24(29)11-26)9-12-3-1-2-4-12/h6-7,11-14,21,29H,1-5,8-10H2,(H,20,22,23,27)/t13-,14+/m1/s1
InChIKeySUODZHXHJWOCDA-KGLIPLIRSA-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-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide (CID 66548823) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCC[C@H]1C(=O)Nc1ccnc(F)n1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide?
The InChIKey is SUODZHXHJWOCDA-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H25FN6O4/c19-18-20-7-6-15(23-18)22-16(27)14-5-8-21-25(14)17(28)13(10-24(29)11-26)9-12-3-1-2-4-12/h6-7,11-14,21,29H,1-5,8-10H2,(H,20,22,23,27)/t13-,14+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-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-(2-fluoropyrimidin-4-yl)pyrazolidine-3-carboxamide is sourced from PubChem (CID 66548823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).