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

C21H21ClF2N4O4S — CID 67313065

IUPAC[1-[1-[(5-chloro-3-pyridinyl)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)c2cncc(Cl)c2)c(-c2cccnc2F)c1F)NC(=O)O
InChIInChI=1S/C21H21ClF2N4O4S/c1-21(2,3)16(27-20(29)30)7-12-11-28(33(31,32)14-8-13(22)9-25-10-14)18(17(12)23)15-5-4-6-26-19(15)24/h4-6,8-11,16,27H,7H2,1-3H3,(H,29,30)
InChIKeyTUEDAHDHXGHPTF-UHFFFAOYSA-N
MW498.94 g/mol
LogP4.34
Rot. Bonds6

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

[1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 67313065) has the molecular formula C21H21ClF2N4O4S and a molecular weight of 498.94 g/mol. Its IUPAC name is [1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID67313065
Molecular FormulaC21H21ClF2N4O4S
Molecular Weight498.94 g/mol
Exact Mass498.09
IUPAC Name[1-[1-[(5-chloro-3-pyridinyl)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)c2cncc(Cl)c2)c(-c2cccnc2F)c1F)NC(=O)O
InChIInChI=1S/C21H21ClF2N4O4S/c1-21(2,3)16(27-20(29)30)7-12-11-28(33(31,32)14-8-13(22)9-25-10-14)18(17(12)23)15-5-4-6-26-19(15)24/h4-6,8-11,16,27H,7H2,1-3H3,(H,29,30)
InChIKeyTUEDAHDHXGHPTF-UHFFFAOYSA-N
XLogP4.34
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.94
LogP ≤ 54.34
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-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 67313065) is [1-[1-[(5-chloro-3-pyridinyl)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-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[1-[(5-chloro-3-pyridinyl)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)c2cncc(Cl)c2)c(-c2cccnc2F)c1F)NC(=O)O.
What is the InChIKey of [1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is TUEDAHDHXGHPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N4O4S/c1-21(2,3)16(27-20(29)30)7-12-11-28(33(31,32)14-8-13(22)9-25-10-14)18(17(12)23)15-5-4-6-26-19(15)24/h4-6,8-11,16,27H,7H2,1-3H3,(H,29,30).
What are the key properties of [1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 498.94 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(5-chloro-3-pyridinyl)sulfonyl]-4-fluoro-5-(2-fluoro-3-pyridinyl)pyrrol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 67313065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).