N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide

C22H26FN3O4 — CID 146450244

IUPACN-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCC[C@H]3O)n(C)c2C)ccc1F
InChIInChI=1S/C22H26FN3O4/c1-11-10-14(8-9-15(11)23)24-21(29)18-12(2)19(26(4)13(18)3)20(28)22(30)25-16-6-5-7-17(16)27/h8-10,16-17,27H,5-7H2,1-4H3,(H,24,29)(H,25,30)/t16-,17+/m0/s1
InChIKeyLMZZYNNXIRQHPG-DLBZAZTESA-N
MW415.47 g/mol
LogP2.55
Rot. Bonds5

About N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide

N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide (PubChem CID 146450244) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
PubChem CID146450244
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC NameN-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCC[C@H]3O)n(C)c2C)ccc1F
InChIInChI=1S/C22H26FN3O4/c1-11-10-14(8-9-15(11)23)24-21(29)18-12(2)19(26(4)13(18)3)20(28)22(30)25-16-6-5-7-17(16)27/h8-10,16-17,27H,5-7H2,1-4H3,(H,24,29)(H,25,30)/t16-,17+/m0/s1
InChIKeyLMZZYNNXIRQHPG-DLBZAZTESA-N
XLogP2.55
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-3-methylphenyl)-5-[2-[(4-hydroxycyclohexyl)amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450166
N-(6-fluoro-5-methyl-3-pyridinyl)-5-[2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450055
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-(thian-4-ylamino)acetyl]pyrrole-3-carboxamide
CID 146450371
5-[2-[(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450578
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(1S,3R)-3-methylcyclopentyl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 157283710
5-[2-(2-adamantylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449826
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-oxo-2-[[(3R)-2-oxopiperidin-3-yl]amino]acetyl]pyrrole-3-carboxamide
CID 146450173
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[(1-methylcyclopentyl)amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146534973
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[[(3R)-1-methylsulfonylpiperidin-3-yl]amino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 146449974
5-[2-[[(3S,4R)-3,4-dihydroxy-1-methylcyclohexyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450427
5-[2-[(1-carbamoylcyclopentyl)amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449776
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

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide (CID 146450244) is N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@H]3CCC[C@H]3O)n(C)c2C)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
The InChIKey is LMZZYNNXIRQHPG-DLBZAZTESA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-11-10-14(8-9-15(11)23)24-21(29)18-12(2)19(26(4)13(18)3)20(28)22(30)25-16-6-5-7-17(16)27/h8-10,16-17,27H,5-7H2,1-4H3,(H,24,29)(H,25,30)/t16-,17+/m0/s1.
What are the key properties of N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide?
N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 146450244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).