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

C18H23FN6O4 — CID 66546514

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1N=CC[C@H]1C(=O)Nc1ccnc(F)n1
InChIInChI=1S/C18H23FN6O4/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/h6-8,11-14,29H,1-5,9-10H2,(H,20,22,23,27)/t13-,14+/m1/s1
InChIKeyQWDOPGARZNDNNS-KGLIPLIRSA-N
MW406.42 g/mol
LogP1.18
Rot. Bonds8

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

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide (PubChem CID 66546514) has the molecular formula C18H23FN6O4 and a molecular weight of 406.42 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide
PubChem CID66546514
Molecular FormulaC18H23FN6O4
Molecular Weight406.42 g/mol
Exact Mass406.18
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1N=CC[C@H]1C(=O)Nc1ccnc(F)n1
InChIInChI=1S/C18H23FN6O4/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/h6-8,11-14,29H,1-5,9-10H2,(H,20,22,23,27)/t13-,14+/m1/s1
InChIKeyQWDOPGARZNDNNS-KGLIPLIRSA-N
XLogP1.18
TPSA128.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
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'}

Analyze (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide (CID 66546514) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1N=CC[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)-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is QWDOPGARZNDNNS-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H23FN6O4/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/h6-8,11-14,29H,1-5,9-10H2,(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)-3,4-dihydropyrazole-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(2-fluoropyrimidin-4-yl)-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 406.42 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 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)-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 66546514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).