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

C21H22F4N4O3S — CID 155278665

IUPACN-(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
SMILESCc1c(S(=O)(=O)NC(C)C(F)(F)F)c2n(c1C(=O)Nc1ccc(F)c(C#N)c1)CCCCC2
InChIInChI=1S/C21H22F4N4O3S/c1-12-18(20(30)27-15-7-8-16(22)14(10-15)11-26)29-9-5-3-4-6-17(29)19(12)33(31,32)28-13(2)21(23,24)25/h7-8,10,13,28H,3-6,9H2,1-2H3,(H,27,30)
InChIKeyFCUNJYXZANEKHF-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.02
Rot. Bonds5

About 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

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 (PubChem CID 155278665) has the molecular formula C21H22F4N4O3S and a molecular weight of 486.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID155278665
Molecular FormulaC21H22F4N4O3S
Molecular Weight486.49 g/mol
Exact Mass486.13
IUPAC NameN-(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
SMILESCc1c(S(=O)(=O)NC(C)C(F)(F)F)c2n(c1C(=O)Nc1ccc(F)c(C#N)c1)CCCCC2
InChIInChI=1S/C21H22F4N4O3S/c1-12-18(20(30)27-15-7-8-16(22)14(10-15)11-26)29-9-5-3-4-6-17(29)19(12)33(31,32)28-13(2)21(23,24)25/h7-8,10,13,28H,3-6,9H2,1-2H3,(H,27,30)
InChIKeyFCUNJYXZANEKHF-UHFFFAOYSA-N
XLogP4.02
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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)-3-fluoro-1,5-dimethyl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294819
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
3-chloro-N-(3-cyano-4-fluorophenyl)-1-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]pyrrole-2-carboxamide
CID 121294898
N-(3-cyano-4-fluorophenyl)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 134302962
N-(3,4-difluorophenyl)-1-[[3-hydroxy-3-(hydroxymethyl)-8-bicyclo[3.2.1]octanyl]sulfamoyl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 146496203
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
CID 146496341
3-[2-cyano-2-(thiolan-1-ylidene)acetyl]-N-[3-(difluoromethyl)-4-fluorophenyl]-2-methyl-6,7-dihydro-5H-pyrrolizine-1-carboxamide
CID 162613069

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(S(=O)(=O)NC(C)C(F)(F)F)c2n(c1C(=O)Nc1ccc(F)c(C#N)c1)CCCCC2.
What is the InChIKey of 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?
The InChIKey is FCUNJYXZANEKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O3S/c1-12-18(20(30)27-15-7-8-16(22)14(10-15)11-26)29-9-5-3-4-6-17(29)19(12)33(31,32)28-13(2)21(23,24)25/h7-8,10,13,28H,3-6,9H2,1-2H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 486.49 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155278665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).