[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid

C16H15F2N5O4S — CID 69274428

IUPAC[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cn(S(=O)(=O)c2cnn(C)c2)c(-c2cccnc2F)c1F)C(=O)O
InChIInChI=1S/C16H15F2N5O4S/c1-21(16(24)25)7-10-8-23(28(26,27)11-6-20-22(2)9-11)14(13(10)17)12-4-3-5-19-15(12)18/h3-6,8-9H,7H2,1-2H3,(H,24,25)
InChIKeyUUGZCELXDOXZNM-UHFFFAOYSA-N
MW411.39 g/mol
LogP1.91
Rot. Bonds5

About [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid

[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 69274428) has the molecular formula C16H15F2N5O4S and a molecular weight of 411.39 g/mol. Its IUPAC name is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
PubChem CID69274428
Molecular FormulaC16H15F2N5O4S
Molecular Weight411.39 g/mol
Exact Mass411.08
IUPAC Name[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cn(S(=O)(=O)c2cnn(C)c2)c(-c2cccnc2F)c1F)C(=O)O
InChIInChI=1S/C16H15F2N5O4S/c1-21(16(24)25)7-10-8-23(28(26,27)11-6-20-22(2)9-11)14(13(10)17)12-4-3-5-19-15(12)18/h3-6,8-9H,7H2,1-2H3,(H,24,25)
InChIKeyUUGZCELXDOXZNM-UHFFFAOYSA-N
XLogP1.91
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69275723
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid
CID 67313140
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid
CID 67177941
tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate
CID 67176681
2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrol-3-yl]ethylcarbamic acid
CID 67313273
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
CID 69096453
2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid
CID 69275714
[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
CID 87384314
[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 67396898
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-morpholin-4-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67396951
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylimidazol-2-yl)sulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
CID 90958074
[1-(2,6-difluorophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
CID 91410554

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid (CID 69274428) is [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid is CN(Cc1cn(S(=O)(=O)c2cnn(C)c2)c(-c2cccnc2F)c1F)C(=O)O.
What is the InChIKey of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is UUGZCELXDOXZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O4S/c1-21(16(24)25)7-10-8-23(28(26,27)11-6-20-22(2)9-11)14(13(10)17)12-4-3-5-19-15(12)18/h3-6,8-9H,7H2,1-2H3,(H,24,25).
What are the key properties of [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid?
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 411.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-5-(2-fluoro-3-pyridinyl)-1-(1-methylpyrazol-4-yl)sulfonylpyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 69274428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).