tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate

C22H24F2N4O4S — CID 67176706

IUPACtert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCc1ccncc1S(=O)(=O)n1cc(CN(C)C(=O)OC(C)(C)C)c(F)c1-c1cccnc1F
InChIInChI=1S/C22H24F2N4O4S/c1-14-8-10-25-11-17(14)33(30,31)28-13-15(12-27(5)21(29)32-22(2,3)4)18(23)19(28)16-7-6-9-26-20(16)24/h6-11,13H,12H2,1-5H3
InChIKeyKHKUFKWQGMVNIF-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 67176706) has the molecular formula C22H24F2N4O4S and a molecular weight of 478.52 g/mol. Its IUPAC name is tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID67176706
Molecular FormulaC22H24F2N4O4S
Molecular Weight478.52 g/mol
Exact Mass478.15
IUPAC Nametert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCc1ccncc1S(=O)(=O)n1cc(CN(C)C(=O)OC(C)(C)C)c(F)c1-c1cccnc1F
InChIInChI=1S/C22H24F2N4O4S/c1-14-8-10-25-11-17(14)33(30,31)28-13-15(12-27(5)21(29)32-22(2,3)4)18(23)19(28)16-7-6-9-26-20(16)24/h6-11,13H,12H2,1-5H3
InChIKeyKHKUFKWQGMVNIF-UHFFFAOYSA-N
XLogP4.14
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate (CID 67176706) is tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate is Cc1ccncc1S(=O)(=O)n1cc(CN(C)C(=O)OC(C)(C)C)c(F)c1-c1cccnc1F.
What is the InChIKey of tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is KHKUFKWQGMVNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O4S/c1-14-8-10-25-11-17(14)33(30,31)28-13-15(12-27(5)21(29)32-22(2,3)4)18(23)19(28)16-7-6-9-26-20(16)24/h6-11,13H,12H2,1-5H3.
What are the key properties of tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 478.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-[(4-methyl-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 67176706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).