2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

C18H15ClF4N4O3S — CID 146496659

IUPAC2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESC[C@@H](NS(=O)(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n2c1CCC2)C(F)(F)F
InChIInChI=1S/C18H15ClF4N4O3S/c1-9(18(21,22)23)26-31(29,30)16-13-3-2-6-27(13)15(14(16)19)17(28)25-11-4-5-12(20)10(7-11)8-24/h4-5,7,9,26H,2-3,6H2,1H3,(H,25,28)/t9-/m1/s1
InChIKeyCSHIYCOIDLWRHS-SECBINFHSA-N
MW478.86 g/mol
LogP3.58
Rot. Bonds5

About 2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide

2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide (PubChem CID 146496659) has the molecular formula C18H15ClF4N4O3S and a molecular weight of 478.86 g/mol. Its IUPAC name is 2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
PubChem CID146496659
Molecular FormulaC18H15ClF4N4O3S
Molecular Weight478.86 g/mol
Exact Mass478.05
IUPAC Name2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
SMILESC[C@@H](NS(=O)(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n2c1CCC2)C(F)(F)F
InChIInChI=1S/C18H15ClF4N4O3S/c1-9(18(21,22)23)26-31(29,30)16-13-3-2-6-27(13)15(14(16)19)17(28)25-11-4-5-12(20)10(7-11)8-24/h4-5,7,9,26H,2-3,6H2,1H3,(H,25,28)/t9-/m1/s1
InChIKeyCSHIYCOIDLWRHS-SECBINFHSA-N
XLogP3.58
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-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
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)-2-methyl-1-(1,1,1-trifluoropropan-2-ylsulfamoyl)-5,6-dihydroindolizine-3-carboxamide
CID 155278812
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-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-(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
2-chloro-N-(3,4-difluorophenyl)-1-[(3-methyloxetan-3-yl)sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide
CID 146496169
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-5,6,7,8-tetrahydroindolizine-1-sulfonic acid
CID 146496069
2-chloro-3-[(3,4-difluorophenyl)carbamoyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-1-sulfonic acid
CID 146496341
3,5-dichloro-N-(3-cyano-4-fluorophenyl)-1-methyl-4-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrole-2-carboxamide
CID 121409824

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The IUPAC name of 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) is 2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is C[C@@H](NS(=O)(=O)c1c(Cl)c(C(=O)Nc2ccc(F)c(C#N)c2)n2c1CCC2)C(F)(F)F.
What is the InChIKey of 2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
The InChIKey is CSHIYCOIDLWRHS-SECBINFHSA-N. The full InChI is InChI=1S/C18H15ClF4N4O3S/c1-9(18(21,22)23)26-31(29,30)16-13-3-2-6-27(13)15(14(16)19)17(28)25-11-4-5-12(20)10(7-11)8-24/h4-5,7,9,26H,2-3,6H2,1H3,(H,25,28)/t9-/m1/s1.
What are the key properties of 2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide?
2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide has a molecular weight of 478.86 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-cyano-4-fluorophenyl)-1-[[(2R)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-6,7-dihydro-5H-pyrrolizine-3-carboxamide is sourced from PubChem (CID 146496659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).