N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

C20H21F4N5O3S — CID 155278819

IUPACN-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
SMILESCc1c(S(=O)(=O)NC(C)C(F)(F)F)c2n(c1C(=O)Nc1cc(F)nc(C#N)c1)CCCCC2
InChIInChI=1S/C20H21F4N5O3S/c1-11-17(19(30)27-13-8-14(10-25)26-16(21)9-13)29-7-5-3-4-6-15(29)18(11)33(31,32)28-12(2)20(22,23)24/h8-9,12,28H,3-7H2,1-2H3,(H,26,27,30)
InChIKeyNEHDRFRLTBXNKK-UHFFFAOYSA-N
MW487.48 g/mol
LogP3.41
Rot. Bonds5

About N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide

N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (PubChem CID 155278819) has the molecular formula C20H21F4N5O3S and a molecular weight of 487.48 g/mol. Its IUPAC name is N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
PubChem CID155278819
Molecular FormulaC20H21F4N5O3S
Molecular Weight487.48 g/mol
Exact Mass487.13
IUPAC NameN-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
SMILESCc1c(S(=O)(=O)NC(C)C(F)(F)F)c2n(c1C(=O)Nc1cc(F)nc(C#N)c1)CCCCC2
InChIInChI=1S/C20H21F4N5O3S/c1-11-17(19(30)27-13-8-14(10-25)26-16(21)9-13)29-7-5-3-4-6-15(29)18(11)33(31,32)28-12(2)20(22,23)24/h8-9,12,28H,3-7H2,1-2H3,(H,26,27,30)
InChIKeyNEHDRFRLTBXNKK-UHFFFAOYSA-N
XLogP3.41
TPSA116.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide with MolForge

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Related Compounds

N-(3-cyano-4-fluorophenyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 155278665
2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 146496660
N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-[(3-methyloxetan-3-yl)carbamoylamino]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496509
2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496659
2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[(1-hydroxypropan-2-ylamino)sulfanylamino]-5,6,7,8-tetrahydroindolizine-3-carboxamide
CID 146496310
2-chloro-N-(2-cyano-6-fluoro-4-pyridinyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496302
N-(3-cyano-4-fluorophenyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide
CID 155278812
N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155190852
N-(3-cyano-4-fluorophenyl)-2-methyl-1-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 155177178
N-(3-cyano-4-fluorophenyl)-2-methyl-3-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 154663322
N-(3-cyano-4-fluorophenyl)-3-fluoro-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294819
3-chloro-N-(2-cyano-4-pyridinyl)-1-methyl-4-(1,1,1-trifluoropropan-2-ylsulfamoyl)pyrrole-2-carboxamide
CID 123670491

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The IUPAC name of N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide (CID 155278819) is N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide.
What is the SMILES notation for N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The canonical SMILES for N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is Cc1c(S(=O)(=O)NC(C)C(F)(F)F)c2n(c1C(=O)Nc1cc(F)nc(C#N)c1)CCCCC2.
What is the InChIKey of N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
The InChIKey is NEHDRFRLTBXNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N5O3S/c1-11-17(19(30)27-13-8-14(10-25)26-16(21)9-13)29-7-5-3-4-6-15(29)18(11)33(31,32)28-12(2)20(22,23)24/h8-9,12,28H,3-7H2,1-2H3,(H,26,27,30).
What are the key properties of N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide?
N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide has a molecular weight of 487.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-6-fluoro-4-pyridinyl)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide is sourced from PubChem (CID 155278819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).