(4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide

C21H21F2N5O3 — CID 155673431

About (4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide

(4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 155673431) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is (4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 155673431
• Molecular Formula: C21H21F2N5O3
• Molecular Weight: 429.43 g/mol
• Exact Mass: 429.16
• IUPAC Name: (4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide
• SMILES: Cc1ccc(C2=NN(C(=O)N[C@H](C)c3cnc(F)c(F)c3)C[C@@H]2N2CCOC2=O)cc1
• InChI: InChI=1S/C21H21F2N5O3/c1-12-3-5-14(6-4-12)18-17(27-7-8-31-21(27)30)11-28(26-18)20(29)25-13(2)15-9-16(22)19(23)24-10-15/h3-6,9-10,13,17H,7-8,11H2,1-2H3,(H,25,29)/t13-,17+/m1/s1
• InChIKey: PRFUSOCMMPDXCZ-DYVFJYSZSA-N
• XLogP: 2.98
• TPSA: 87.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.43
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of (4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide (CID 155673431) is (4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide.

What is the SMILES notation for (4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for (4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide is Cc1ccc(C2=NN(C(=O)N[C@H](C)c3cnc(F)c(F)c3)C[C@@H]2N2CCOC2=O)cc1.

What is the InChIKey of (4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide?

The InChIKey is PRFUSOCMMPDXCZ-DYVFJYSZSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-12-3-5-14(6-4-12)18-17(27-7-8-31-21(27)30)11-28(26-18)20(29)25-13(2)15-9-16(22)19(23)24-10-15/h3-6,9-10,13,17H,7-8,11H2,1-2H3,(H,25,29)/t13-,17+/m1/s1.

What are the key properties of (4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide?

(4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 429.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(1R)-1-(5,6-difluoro-3-pyridinyl)ethyl]-5-(4-methylphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 155673431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).