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

C21H22ClFN4O4S — CID 87384313

IUPAC[1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2Cl)c1F)NC(=O)O
InChIInChI=1S/C21H22ClFN4O4S/c1-21(2,3)16(26-20(28)29)10-13-12-27(32(30,31)14-6-4-8-24-11-14)18(17(13)23)15-7-5-9-25-19(15)22/h4-9,11-12,16,26H,10H2,1-3H3,(H,28,29)
InChIKeyZMMLKXBWNOUING-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.20
Rot. Bonds6

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

[1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 87384313) has the molecular formula C21H22ClFN4O4S and a molecular weight of 480.95 g/mol. Its IUPAC name is [1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID87384313
Molecular FormulaC21H22ClFN4O4S
Molecular Weight480.95 g/mol
Exact Mass480.10
IUPAC Name[1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2Cl)c1F)NC(=O)O
InChIInChI=1S/C21H22ClFN4O4S/c1-21(2,3)16(26-20(28)29)10-13-12-27(32(30,31)14-6-4-8-24-11-14)18(17(13)23)15-7-5-9-25-19(15)22/h4-9,11-12,16,26H,10H2,1-3H3,(H,28,29)
InChIKeyZMMLKXBWNOUING-UHFFFAOYSA-N
XLogP4.20
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.20
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-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 87384313) is [1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cn(S(=O)(=O)c2cccnc2)c(-c2cccnc2Cl)c1F)NC(=O)O.
What is the InChIKey of [1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is ZMMLKXBWNOUING-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O4S/c1-21(2,3)16(26-20(28)29)10-13-12-27(32(30,31)14-6-4-8-24-11-14)18(17(13)23)15-7-5-9-25-19(15)22/h4-9,11-12,16,26H,10H2,1-3H3,(H,28,29).
What are the key properties of [1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 480.95 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2-chloro-3-pyridinyl)-4-fluoro-1-pyridin-3-ylsulfonylpyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87384313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).