4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide

C38H46F2N6O6 — CID 158552764

IUPAC4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)cn2C)ccc1F.Cc1cc(NC(=O)c2cc(C(O)C(=O)NC(C)(C)C)cn2C)ccc1F
InChIInChI=1S/C19H24FN3O3.C19H22FN3O3/c2*1-11-8-13(6-7-14(11)20)21-17(25)15-9-12(10-23(15)5)16(24)18(26)22-19(2,3)4/h6-10,16,24H,1-5H3,(H,21,25)(H,22,26);6-10H,1-5H3,(H,21,25)(H,22,26)
InChIKeyHPXSGGWERQKHON-UHFFFAOYSA-N
MW720.82 g/mol
LogP5.50
Rot. Bonds8

About 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide

4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 158552764) has the molecular formula C38H46F2N6O6 and a molecular weight of 720.82 g/mol. Its IUPAC name is 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
PubChem CID158552764
Molecular FormulaC38H46F2N6O6
Molecular Weight720.82 g/mol
Exact Mass720.34
IUPAC Name4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)cn2C)ccc1F.Cc1cc(NC(=O)c2cc(C(O)C(=O)NC(C)(C)C)cn2C)ccc1F
InChIInChI=1S/C19H24FN3O3.C19H22FN3O3/c2*1-11-8-13(6-7-14(11)20)21-17(25)15-9-12(10-23(15)5)16(24)18(26)22-19(2,3)4/h6-10,16,24H,1-5H3,(H,21,25)(H,22,26);6-10H,1-5H3,(H,21,25)(H,22,26)
InChIKeyHPXSGGWERQKHON-UHFFFAOYSA-N
XLogP5.50
TPSA163.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.82
LogP ≤ 55.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,3-difluoroazetidin-1-yl)-1-hydroxy-2-oxoethyl]-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 130421434
4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 138688504
4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 139302209
4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 139302212
N-(4-fluoro-3-methylphenyl)-4-[1-hydroxy-2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]ethyl]-1-methylpyrrole-2-carboxamide
CID 144780093
N-(4-fluoro-3-methylphenyl)-5-[2-[(6-fluoro-3-pyridinyl)amino]-1-hydroxy-2-oxoethyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146476315
4-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 155082304
2-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-1-ethyl-N-(4-fluoro-3-methylphenyl)pyrrole-3-carboxamide;5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-1-ethyl-N-(4-fluoro-3-methylphenyl)pyrrole-3-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;5-[1,1-difluoro-2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[(3-methyloxan-3-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
CID 161803815
4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid;N-(3,4-difluorophenyl)-4-fluoro-3-[1-hydroxy-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]benzamide
CID 163531875
4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;5-[1,1-difluoro-2-[(4-methylcyclohexyl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
CID 163812543
4-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;5-[1,1-difluoro-2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide;5-[1,1-difluoro-2-[(3-methyloxan-3-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
CID 164047293
4-acetyl-N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-1-methylpyrrole-2-carboxamide
CID 111912024

Frequently Asked Questions

What is the IUPAC name of 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide (CID 158552764) is 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide is Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C)cn2C)ccc1F.Cc1cc(NC(=O)c2cc(C(O)C(=O)NC(C)(C)C)cn2C)ccc1F.
What is the InChIKey of 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is HPXSGGWERQKHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O3.C19H22FN3O3/c2*1-11-8-13(6-7-14(11)20)21-17(25)15-9-12(10-23(15)5)16(24)18(26)22-19(2,3)4/h6-10,16,24H,1-5H3,(H,21,25)(H,22,26);6-10H,1-5H3,(H,21,25)(H,22,26).
What are the key properties of 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide?
4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 720.82 g/mol, XLogP of 5.50, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide;4-[2-(tert-butylamino)-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 158552764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).