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

C64H82F5N9O8 — CID 163812543

IUPAC4-[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
SMILESCc1cc(NC(=O)c2cc(C(C)(O)C(=O)NC(C)(C)C)cn2C)ccc1F.Cc1cc(NC(=O)c2cc(C(F)(F)C(=O)NC3CCC(C)CC3)n(C)c2)ccc1F.Cc1cc(NC(=O)c2cc(C(O)(C(=O)NC(C)(C)C)C(C)C)cn2C)ccc1F
InChIInChI=1S/C22H26F3N3O2.C22H30FN3O3.C20H26FN3O3/c1-13-4-6-16(7-5-13)27-21(30)22(24,25)19-11-15(12-28(19)3)20(29)26-17-8-9-18(23)14(2)10-17;1-13(2)22(29,20(28)25-21(4,5)6)15-11-18(26(7)12-15)19(27)24-16-8-9-17(23)14(3)10-16;1-12-9-14(7-8-15(12)21)22-17(25)16-10-13(11-24(16)6)20(5,27)18(26)23-19(2,3)4/h8-13,16H,4-7H2,1-3H3,(H,26,29)(H,27,30);8-13,29H,1-7H3,(H,24,27)(H,25,28);7-11,27H,1-6H3,(H,22,25)(H,23,26)
InChIKeyNONPFDSGPRDQBT-UHFFFAOYSA-N
MW1200.40 g/mol
LogP10.84
Rot. Bonds14

About 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

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 (PubChem CID 163812543) has the molecular formula C64H82F5N9O8 and a molecular weight of 1200.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID163812543
Molecular FormulaC64H82F5N9O8
Molecular Weight1200.40 g/mol
Exact Mass1199.62
IUPAC Name4-[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
SMILESCc1cc(NC(=O)c2cc(C(C)(O)C(=O)NC(C)(C)C)cn2C)ccc1F.Cc1cc(NC(=O)c2cc(C(F)(F)C(=O)NC3CCC(C)CC3)n(C)c2)ccc1F.Cc1cc(NC(=O)c2cc(C(O)(C(=O)NC(C)(C)C)C(C)C)cn2C)ccc1F
InChIInChI=1S/C22H26F3N3O2.C22H30FN3O3.C20H26FN3O3/c1-13-4-6-16(7-5-13)27-21(30)22(24,25)19-11-15(12-28(19)3)20(29)26-17-8-9-18(23)14(2)10-17;1-13(2)22(29,20(28)25-21(4,5)6)15-11-18(26(7)12-15)19(27)24-16-8-9-17(23)14(3)10-16;1-12-9-14(7-8-15(12)21)22-17(25)16-10-13(11-24(16)6)20(5,27)18(26)23-19(2,3)4/h8-13,16H,4-7H2,1-3H3,(H,26,29)(H,27,30);8-13,29H,1-7H3,(H,24,27)(H,25,28);7-11,27H,1-6H3,(H,22,25)(H,23,26)
InChIKeyNONPFDSGPRDQBT-UHFFFAOYSA-N
XLogP10.84
TPSA229.85 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001200.40
LogP ≤ 510.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-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-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-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 159328674
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-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-methylborinic acid;[1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]piperidin-4-yl]-methylborinic acid;[(2R)-1-[2,2-difluoro-2-[2-fluoro-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]acetyl]pyrrolidin-2-yl]-methylborinic acid
CID 163994428
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
5-[2-(tert-butylamino)-1,1-difluoro-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)-1-methylpyrrole-3-carboxamide;N-(3-chloro-4-fluorophenyl)-5-[1,1-difluoro-2-oxo-2-(propylamino)ethyl]-1-methylpyrrole-3-carboxamide;methyl 3,3,3-trifluoro-2-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-hydroxypropanoate
CID 164134849
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NC(=O)c2cc(C(C)(O)C(=O)NC(C)(C)C)cn2C)ccc1F.Cc1cc(NC(=O)c2cc(C(F)(F)C(=O)NC3CCC(C)CC3)n(C)c2)ccc1F.Cc1cc(NC(=O)c2cc(C(O)(C(=O)NC(C)(C)C)C(C)C)cn2C)ccc1F.
What is the InChIKey of 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?
The InChIKey is NONPFDSGPRDQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2.C22H30FN3O3.C20H26FN3O3/c1-13-4-6-16(7-5-13)27-21(30)22(24,25)19-11-15(12-28(19)3)20(29)26-17-8-9-18(23)14(2)10-17;1-13(2)22(29,20(28)25-21(4,5)6)15-11-18(26(7)12-15)19(27)24-16-8-9-17(23)14(3)10-16;1-12-9-14(7-8-15(12)21)22-17(25)16-10-13(11-24(16)6)20(5,27)18(26)23-19(2,3)4/h8-13,16H,4-7H2,1-3H3,(H,26,29)(H,27,30);8-13,29H,1-7H3,(H,24,27)(H,25,28);7-11,27H,1-6H3,(H,22,25)(H,23,26).
What are the key properties of 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?
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 has a molecular weight of 1200.40 g/mol, XLogP of 10.84, 14 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163812543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).