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

C20H26FN3O3 — CID 139302212

IUPAC4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(C)(O)C(=O)NC(C)(C)C)cn2C)ccc1F
InChIInChI=1S/C20H26FN3O3/c1-12-9-14(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/h7-11,27H,1-6H3,(H,22,25)(H,23,26)
InChIKeyKLSQWOXNJPOJSK-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.85
Rot. Bonds4

About 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-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 (PubChem CID 139302212) has the molecular formula C20H26FN3O3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
PubChem CID139302212
Molecular FormulaC20H26FN3O3
Molecular Weight375.44 g/mol
Exact Mass375.20
IUPAC Name4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(C)(O)C(=O)NC(C)(C)C)cn2C)ccc1F
InChIInChI=1S/C20H26FN3O3/c1-12-9-14(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/h7-11,27H,1-6H3,(H,22,25)(H,23,26)
InChIKeyKLSQWOXNJPOJSK-UHFFFAOYSA-N
XLogP2.85
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.85
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-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide (CID 139302212) is 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide is Cc1cc(NC(=O)c2cc(C(C)(O)C(=O)NC(C)(C)C)cn2C)ccc1F.
What is the InChIKey of 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is KLSQWOXNJPOJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O3/c1-12-9-14(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/h7-11,27H,1-6H3,(H,22,25)(H,23,26).
What are the key properties of 4-[1-(tert-butylamino)-2-hydroxy-1-oxopropan-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 has a molecular weight of 375.44 g/mol, XLogP of 2.85, 4 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-1-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 139302212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).