2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide

C25H28FN5O3S — CID 69122635

IUPAC2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCCCN(C1CCNC1)S(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2)c1
InChIInChI=1S/C25H28FN5O3S/c1-2-11-31(22-9-10-27-17-22)35(33,34)23-8-3-5-18(12-23)14-30-25(32)20-15-28-24(29-16-20)19-6-4-7-21(26)13-19/h3-8,12-13,15-16,22,27H,2,9-11,14,17H2,1H3,(H,30,32)
InChIKeyBSQPTRWLOISYCO-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.98
Rot. Bonds9

About 2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide

2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 69122635) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID69122635
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide
SMILESCCCN(C1CCNC1)S(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2)c1
InChIInChI=1S/C25H28FN5O3S/c1-2-11-31(22-9-10-27-17-22)35(33,34)23-8-3-5-18(12-23)14-30-25(32)20-15-28-24(29-16-20)19-6-4-7-21(26)13-19/h3-8,12-13,15-16,22,27H,2,9-11,14,17H2,1H3,(H,30,32)
InChIKeyBSQPTRWLOISYCO-UHFFFAOYSA-N
XLogP2.98
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-fluorophenyl)-N-[[3-(2-methylpropylsulfamoyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 16666176
2-(3-fluorophenyl)-N-[[3-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 69282449
1-N,1-N-dimethyl-3-N-propyl-3-N-pyrrolidin-3-ylbenzene-1,3-disulfonamide
CID 119976410
N-[[3-[[3-(dimethylamino)-2,2-dimethylpropyl]sulfamoyl]phenyl]methyl]-2-(3-fluorophenyl)pyrimidine-5-carboxamide
CID 16665710
2-(3-fluorophenyl)-N-[[3-(2-morpholin-4-ylethylsulfamoyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 16665633
N-ethyl-3-fluoro-N-piperidin-4-ylbenzenesulfonamide
CID 60806933
3-acetyl-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119994136
2-(3-fluorophenyl)-N-[2-oxo-2-[propyl(pyrrolidin-3-yl)amino]ethyl]acetamide;hydrochloride
CID 119531294
methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976853
2-[(3-fluorophenyl)sulfonyl-piperidin-4-ylamino]acetamide
CID 60799639
2-methoxy-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzamide
CID 119976329
1-[(3-fluorophenyl)methyl]-N-propyl-N-pyrrolidin-3-yltriazole-4-carboxamide;hydrochloride
CID 119531085

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide (CID 69122635) is 2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide is CCCN(C1CCNC1)S(=O)(=O)c1cccc(CNC(=O)c2cnc(-c3cccc(F)c3)nc2)c1.
What is the InChIKey of 2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is BSQPTRWLOISYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c1-2-11-31(22-9-10-27-17-22)35(33,34)23-8-3-5-18(12-23)14-30-25(32)20-15-28-24(29-16-20)19-6-4-7-21(26)13-19/h3-8,12-13,15-16,22,27H,2,9-11,14,17H2,1H3,(H,30,32).
What are the key properties of 2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide?
2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-N-[[3-[propyl(pyrrolidin-3-yl)sulfamoyl]phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 69122635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).