4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide

C22H30FN3O3 — CID 139302209

IUPAC4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(O)(C(=O)NC(C)(C)C)C(C)C)cn2C)ccc1F
InChIInChI=1S/C22H30FN3O3/c1-13(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/h8-13,29H,1-7H3,(H,24,27)(H,25,28)
InChIKeyKPHRYFZWXVGKGE-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.48
Rot. Bonds5

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-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 139302209) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 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.

Molecular Properties

Compound Name4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
PubChem CID139302209
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(O)(C(=O)NC(C)(C)C)C(C)C)cn2C)ccc1F
InChIInChI=1S/C22H30FN3O3/c1-13(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/h8-13,29H,1-7H3,(H,24,27)(H,25,28)
InChIKeyKPHRYFZWXVGKGE-UHFFFAOYSA-N
XLogP3.48
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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?
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 (CID 139302209) is 4-[1-(tert-butylamino)-2-hydroxy-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-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?
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 is 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?
The InChIKey is KPHRYFZWXVGKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-13(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/h8-13,29H,1-7H3,(H,24,27)(H,25,28).
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-3-methyl-1-oxobutan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 139302209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).