1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide

About 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide

1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide (PubChem CID 146449765) has the molecular formula C23H27F2N3O5 and a molecular weight of 463.48 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name	1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide
PubChem CID	146449765
Molecular Formula	C23H27F2N3O5
Molecular Weight	463.48 g/mol
Exact Mass	463.19
IUPAC Name	1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide
SMILES	Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H]3CCOC[C@H]3O)n(CCF)c2C)ccc1F
InChI	InChI=1S/C23H27F2N3O5/c1-12-10-15(4-5-16(12)25)26-22(31)19-13(2)20(28(8-7-24)14(19)3)21(30)23(32)27-17-6-9-33-11-18(17)29/h4-5,10,17-18,29H,6-9,11H2,1-3H3,(H,26,31)(H,27,32)/t17-,18-/m1/s1
InChIKey	CORPUOGRXDFMPO-QZTJIDSGSA-N
XLogP	2.22
TPSA	109.66 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide?

The IUPAC name of 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide (CID 146449765) is 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide?

The canonical SMILES for 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H]3CCOC[C@H]3O)n(CCF)c2C)ccc1F.

What is the InChIKey of 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide?

The InChIKey is CORPUOGRXDFMPO-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H27F2N3O5/c1-12-10-15(4-5-16(12)25)26-22(31)19-13(2)20(28(8-7-24)14(19)3)21(30)23(32)27-17-6-9-33-11-18(17)29/h4-5,10,17-18,29H,6-9,11H2,1-3H3,(H,26,31)(H,27,32)/t17-,18-/m1/s1.

What are the key properties of 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide?

1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide has a molecular weight of 463.48 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoroethyl)-N-(4-fluoro-3-methylphenyl)-5-[2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146449765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).