[1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C23H22F2N4O4S — CID 67396708

IUPAC[1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cn(S(=O)(=O)c2cccc(C#N)c2)c(-c2cccnc2F)c1F)NC(=O)O
InChIInChI=1S/C23H22F2N4O4S/c1-23(2,3)18(28-22(30)31)11-15-13-29(20(19(15)24)17-8-5-9-27-21(17)25)34(32,33)16-7-4-6-14(10-16)12-26/h4-10,13,18,28H,11H2,1-3H3,(H,30,31)
InChIKeyGSXLPALPQCKUJD-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.16
Rot. Bonds6

About [1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 67396708) has the molecular formula C23H22F2N4O4S and a molecular weight of 488.52 g/mol. Its IUPAC name is [1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID67396708
Molecular FormulaC23H22F2N4O4S
Molecular Weight488.52 g/mol
Exact Mass488.13
IUPAC Name[1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cn(S(=O)(=O)c2cccc(C#N)c2)c(-c2cccnc2F)c1F)NC(=O)O
InChIInChI=1S/C23H22F2N4O4S/c1-23(2,3)18(28-22(30)31)11-15-13-29(20(19(15)24)17-8-5-9-27-21(17)25)34(32,33)16-7-4-6-14(10-16)12-26/h4-10,13,18,28H,11H2,1-3H3,(H,30,31)
InChIKeyGSXLPALPQCKUJD-UHFFFAOYSA-N
XLogP4.16
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-2-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 67396898
[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(5-fluoro-2-pyridinyl)sulfonyl]pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 67312839
3-[2-(2-chloro-3-pyridinyl)-3-fluoro-4-(methylaminomethyl)pyrrol-1-yl]sulfonylbenzonitrile
CID 86624012
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67399476
2-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[3-(methylsulfanylmethyl)phenyl]sulfonylpyrrol-3-yl]ethylcarbamic acid
CID 69275714
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(6-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]carbamic acid
CID 67177941
[1-[5-(2-fluoro-3-formylphenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 87222241
2,2-dimethylpropyl-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl]carbamic acid
CID 67399485
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
CID 69096453
1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]-N-methylmethanamine
CID 67084257
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(3-methyl-2-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-methylcarbamic acid
CID 67313140
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]methyl-methylcarbamic acid
CID 69275723

Frequently Asked Questions

What is the IUPAC name of [1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 67396708) is [1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cn(S(=O)(=O)c2cccc(C#N)c2)c(-c2cccnc2F)c1F)NC(=O)O.
What is the InChIKey of [1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is GSXLPALPQCKUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4S/c1-23(2,3)18(28-22(30)31)11-15-13-29(20(19(15)24)17-8-5-9-27-21(17)25)34(32,33)16-7-4-6-14(10-16)12-26/h4-10,13,18,28H,11H2,1-3H3,(H,30,31).
What are the key properties of [1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 488.52 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(3-cyanophenyl)sulfonyl-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67396708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).