tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate

C19H21FN4O4S2 — CID 67397624

IUPACtert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2nccs2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H21FN4O4S2/c1-19(2,3)28-18(25)23(4)11-13-10-15(14-6-5-7-21-16(14)20)24(12-13)30(26,27)17-22-8-9-29-17/h5-10,12H,11H2,1-4H3
InChIKeyLQSQXRGJPXDWHS-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 67397624) has the molecular formula C19H21FN4O4S2 and a molecular weight of 452.53 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID67397624
Molecular FormulaC19H21FN4O4S2
Molecular Weight452.53 g/mol
Exact Mass452.10
IUPAC Nametert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2nccs2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H21FN4O4S2/c1-19(2,3)28-18(25)23(4)11-13-10-15(14-6-5-7-21-16(14)20)24(12-13)30(26,27)17-22-8-9-29-17/h5-10,12H,11H2,1-4H3
InChIKeyLQSQXRGJPXDWHS-UHFFFAOYSA-N
XLogP3.75
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate (CID 67397624) is tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2cccnc2F)n(S(=O)(=O)c2nccs2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is LQSQXRGJPXDWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O4S2/c1-19(2,3)28-18(25)23(4)11-13-10-15(14-6-5-7-21-16(14)20)24(12-13)30(26,27)17-22-8-9-29-17/h5-10,12H,11H2,1-4H3.
What are the key properties of tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 452.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-fluoro-3-pyridinyl)-1-(1,3-thiazol-2-ylsulfonyl)pyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 67397624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).