[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid

C21H25BF3N3O3 — CID 159328676

IUPAC[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid
SMILESCB(O)C1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)cn2C)CC1
InChIInChI=1S/C21H25BF3N3O3/c1-13-10-16(4-5-17(13)23)26-19(29)14-11-18(27(3)12-14)21(24,25)20(30)28-8-6-15(7-9-28)22(2)31/h4-5,10-12,15,31H,6-9H2,1-3H3,(H,26,29)
InChIKeyAZWRUKKXRBMMQM-UHFFFAOYSA-N
MW435.26 g/mol
LogP3.42
Rot. Bonds5

About [1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid

[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid (PubChem CID 159328676) has the molecular formula C21H25BF3N3O3 and a molecular weight of 435.26 g/mol. Its IUPAC name is [1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid.

Molecular Properties

Compound Name[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid
PubChem CID159328676
Molecular FormulaC21H25BF3N3O3
Molecular Weight435.26 g/mol
Exact Mass435.19
IUPAC Name[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid
SMILESCB(O)C1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)cn2C)CC1
InChIInChI=1S/C21H25BF3N3O3/c1-13-10-16(4-5-17(13)23)26-19(29)14-11-18(27(3)12-14)21(24,25)20(30)28-8-6-15(7-9-28)22(2)31/h4-5,10-12,15,31H,6-9H2,1-3H3,(H,26,29)
InChIKeyAZWRUKKXRBMMQM-UHFFFAOYSA-N
XLogP3.42
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[1,1-difluoro-2-[(3-methyloxan-3-yl)amino]-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1-methylpyrrole-3-carboxamide
CID 139302757
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688435
4-chloro-3-[2-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302775
2-[1,1-difluoro-2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 161020207
3-[1,1-difluoro-2-[(5R)-3-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302032
3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)prop-2-enyl]-2-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 161284226
4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688547
3-[(4-fluoro-3-methylphenyl)carbamoyl]benzoic acid
CID 62812413
2-[4-(2,5-dihydropyrrol-1-yl)piperidin-1-yl]-N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 91650914
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
N-[5-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrazol-3-yl]-4-hydroxypiperidine-1-carboxamide
CID 122693286
1-[4-(4-fluoro-3-methylanilino)piperidin-1-yl]ethanone
CID 62810559

Frequently Asked Questions

What is the IUPAC name of [1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid?
The IUPAC name of [1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid (CID 159328676) is [1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid.
What is the SMILES notation for [1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid?
The canonical SMILES for [1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid is CB(O)C1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)cn2C)CC1.
What is the InChIKey of [1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid?
The InChIKey is AZWRUKKXRBMMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BF3N3O3/c1-13-10-16(4-5-17(13)23)26-19(29)14-11-18(27(3)12-14)21(24,25)20(30)28-8-6-15(7-9-28)22(2)31/h4-5,10-12,15,31H,6-9H2,1-3H3,(H,26,29).
What are the key properties of [1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid?
[1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid has a molecular weight of 435.26 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,2-difluoro-2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1-methylpyrrol-2-yl]acetyl]piperidin-4-yl]-methylborinic acid is sourced from PubChem (CID 159328676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).