5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide

C21H26F2N4O5 — CID 165157570

About 5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide

5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide (PubChem CID 165157570) has the molecular formula C21H26F2N4O5 and a molecular weight of 452.46 g/mol. Its IUPAC name is 5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide
• PubChem CID: 165157570
• Molecular Formula: C21H26F2N4O5
• Molecular Weight: 452.46 g/mol
• Exact Mass: 452.19
• IUPAC Name: 5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H](CO)[C@@H](C)O)n(CCF)c2C)cnc1F
• InChI: InChI=1S/C21H26F2N4O5/c1-10-7-14(8-24-19(10)23)25-20(31)16-11(2)17(27(6-5-22)12(16)3)18(30)21(32)26-15(9-28)13(4)29/h7-8,13,15,28-29H,5-6,9H2,1-4H3,(H,25,31)(H,26,32)/t13-,15-/m1/s1
• InChIKey: YIHDJXAIQBCEPR-UKRRQHHQSA-N
• XLogP: 1.21
• TPSA: 133.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.46
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide?

The IUPAC name of 5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide (CID 165157570) is 5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H](CO)[C@@H](C)O)n(CCF)c2C)cnc1F.

What is the InChIKey of 5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide?

The InChIKey is YIHDJXAIQBCEPR-UKRRQHHQSA-N. The full InChI is InChI=1S/C21H26F2N4O5/c1-10-7-14(8-24-19(10)23)25-20(31)16-11(2)17(27(6-5-22)12(16)3)18(30)21(32)26-15(9-28)13(4)29/h7-8,13,15,28-29H,5-6,9H2,1-4H3,(H,25,31)(H,26,32)/t13-,15-/m1/s1.

What are the key properties of 5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide?

5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide has a molecular weight of 452.46 g/mol, XLogP of 1.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[(2R,3R)-1,3-dihydroxybutan-2-yl]amino]-2-oxoacetyl]-1-(2-fluoroethyl)-N-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 165157570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).