3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide

C18H20ClF2N5O3S — CID 123239533

IUPAC3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide
SMILESCN1C=C(S(=O)(=O)NC2(C)CC(F)(F)C2)C(C)(Cl)C1C(=O)Nc1ccnc(C#N)c1
InChIInChI=1S/C18H20ClF2N5O3S/c1-16(9-18(20,21)10-16)25-30(28,29)13-8-26(3)14(17(13,2)19)15(27)24-11-4-5-23-12(6-11)7-22/h4-6,8,14,25H,9-10H2,1-3H3,(H,23,24,27)
InChIKeySKOSNCHDCDVLDZ-UHFFFAOYSA-N
MW459.91 g/mol
LogP2.15
Rot. Bonds5

About 3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide

3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide (PubChem CID 123239533) has the molecular formula C18H20ClF2N5O3S and a molecular weight of 459.91 g/mol. Its IUPAC name is 3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide
PubChem CID123239533
Molecular FormulaC18H20ClF2N5O3S
Molecular Weight459.91 g/mol
Exact Mass459.09
IUPAC Name3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide
SMILESCN1C=C(S(=O)(=O)NC2(C)CC(F)(F)C2)C(C)(Cl)C1C(=O)Nc1ccnc(C#N)c1
InChIInChI=1S/C18H20ClF2N5O3S/c1-16(9-18(20,21)10-16)25-30(28,29)13-8-26(3)14(17(13,2)19)15(27)24-11-4-5-23-12(6-11)7-22/h4-6,8,14,25H,9-10H2,1-3H3,(H,23,24,27)
InChIKeySKOSNCHDCDVLDZ-UHFFFAOYSA-N
XLogP2.15
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide (CID 123239533) is 3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide is CN1C=C(S(=O)(=O)NC2(C)CC(F)(F)C2)C(C)(Cl)C1C(=O)Nc1ccnc(C#N)c1.
What is the InChIKey of 3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide?
The InChIKey is SKOSNCHDCDVLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N5O3S/c1-16(9-18(20,21)10-16)25-30(28,29)13-8-26(3)14(17(13,2)19)15(27)24-11-4-5-23-12(6-11)7-22/h4-6,8,14,25H,9-10H2,1-3H3,(H,23,24,27).
What are the key properties of 3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide?
3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide has a molecular weight of 459.91 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-cyano-4-pyridinyl)-4-[(3,3-difluoro-1-methylcyclobutyl)sulfamoyl]-1,3-dimethyl-2H-pyrrole-2-carboxamide is sourced from PubChem (CID 123239533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).