2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide

C19H22F3N3O3 — CID 139302349

IUPAC2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)NC(C)(C)CO)ccc1F
InChIInChI=1S/C19H22F3N3O3/c1-11-9-12(5-6-14(11)20)23-16(27)13-7-8-25(4)15(13)19(21,22)17(28)24-18(2,3)10-26/h5-9,26H,10H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyRZOCAWJZWPTXOK-UHFFFAOYSA-N
MW397.40 g/mol
LogP2.70
Rot. Bonds6

About 2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide

2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide (PubChem CID 139302349) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is 2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
PubChem CID139302349
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Name2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
SMILESCc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)NC(C)(C)CO)ccc1F
InChIInChI=1S/C19H22F3N3O3/c1-11-9-12(5-6-14(11)20)23-16(27)13-7-8-25(4)15(13)19(21,22)17(28)24-18(2,3)10-26/h5-9,26H,10H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyRZOCAWJZWPTXOK-UHFFFAOYSA-N
XLogP2.70
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluoro-3-methylphenyl)-1-methyl-2-(2-oxopropanoyl)pyrrole-3-carboxamide
CID 159870653
1-ethyl-N-(4-fluoro-3-methylphenyl)-5-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoacetyl]-2,4-dimethylpyrrole-3-carboxamide
CID 146450530
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
2-[1-(tert-butylamino)-2-oxohexadecyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
CID 153293007
4-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)thiophene-2-carboxamide
CID 139302167
N-(4-fluoro-3-methylphenyl)-4-[2-[[(2R)-1-hydroxy-2-methylbut-3-yn-2-yl]amino]-2-oxoacetyl]-1,3,5-trimethylpyrrole-2-carboxamide
CID 163953287
2-amino-2-cyclopropyl-N-(4-fluoro-3-methylphenyl)propanamide
CID 55118792
2-(ethylamino)-N-(4-fluoro-3-methylphenyl)-5-methylbenzamide
CID 62813653
[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid
CID 159328676
N-(4-fluoro-3-methylphenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 62812600
5-[1,1-difluoro-2-[(3-methyloxan-3-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
CID 139302757
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62813765

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
The IUPAC name of 2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide (CID 139302349) is 2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide.
What is the SMILES notation for 2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
The canonical SMILES for 2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide is Cc1cc(NC(=O)c2ccn(C)c2C(F)(F)C(=O)NC(C)(C)CO)ccc1F.
What is the InChIKey of 2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
The InChIKey is RZOCAWJZWPTXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-11-9-12(5-6-14(11)20)23-16(27)13-7-8-25(4)15(13)19(21,22)17(28)24-18(2,3)10-26/h5-9,26H,10H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide?
2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide has a molecular weight of 397.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoro-2-[(1-hydroxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide is sourced from PubChem (CID 139302349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).