[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C20H21F2N3O4S2 — CID 67399483

IUPAC[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cn(S(=O)(=O)c2ccsc2)c(-c2cccnc2F)c1F)NC(=O)O
InChIInChI=1S/C20H21F2N3O4S2/c1-20(2,3)15(24-19(26)27)9-12-10-25(31(28,29)13-6-8-30-11-13)17(16(12)21)14-5-4-7-23-18(14)22/h4-8,10-11,15,24H,9H2,1-3H3,(H,26,27)
InChIKeyIWBKLAKRMBNSJK-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.35
Rot. Bonds6

About [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 67399483) has the molecular formula C20H21F2N3O4S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID67399483
Molecular FormulaC20H21F2N3O4S2
Molecular Weight469.54 g/mol
Exact Mass469.09
IUPAC Name[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cn(S(=O)(=O)c2ccsc2)c(-c2cccnc2F)c1F)NC(=O)O
InChIInChI=1S/C20H21F2N3O4S2/c1-20(2,3)15(24-19(26)27)9-12-10-25(31(28,29)13-6-8-30-11-13)17(16(12)21)14-5-4-7-23-18(14)22/h4-8,10-11,15,24H,9H2,1-3H3,(H,26,27)
InChIKeyIWBKLAKRMBNSJK-UHFFFAOYSA-N
XLogP4.35
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.35
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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Frequently Asked Questions

What is the IUPAC name of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 67399483) is [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cn(S(=O)(=O)c2ccsc2)c(-c2cccnc2F)c1F)NC(=O)O.
What is the InChIKey of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is IWBKLAKRMBNSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4S2/c1-20(2,3)15(24-19(26)27)9-12-10-25(31(28,29)13-6-8-30-11-13)17(16(12)21)14-5-4-7-23-18(14)22/h4-8,10-11,15,24H,9H2,1-3H3,(H,26,27).
What are the key properties of [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 469.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-thiophen-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67399483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).