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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Related Compounds

7-fluoro-3-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71765087
1-[(4-fluorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]pyrrole-2-carboxamide
CID 177375499
1-ethyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylic acid
CID 53095940
4-[(2-Fluoro-4-iodobenzoyl)amino]-1-methylpyrrole-2-carboxylic acid
CID 68303103
5-[(3-Fluoro-5-pyrrolidin-1-ylbenzoyl)amino]-2-methylpyridine-3-carboxylic acid
CID 69457713
4-(4'-Fluorobiphenyl-2-carbonylamino)-1-methylpyrrole-2-carboxylic acid
CID 69861529
7-fluoro-3-[4-(3-hydroxypentan-3-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 71765089
N-(2-amino-2-oxoethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[4-(4-fluoroanilino)-3-(methyliminomethyl)phenyl]-1-hydroxyethyl]pyrrole-2-carboxamide
CID 89264256
2-(5-(4-fluoro-3-methylphenylcarbamoyl)-1-methyl-1H-pyrrol-3-yl)-2-oxoacetic acid
CID 117834776
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-[3-(tert-butylamino)-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-N-(4-fluoro-3-methylphenyl)-1,3,5-trimethylpyrrole-2-carboxamide
CID 139302190

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).