2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide

C21H22FN5O3S — CID 90918304

IUPAC2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide
SMILESCc1nc(-c2cccc(F)c2)ncc1C(=O)NCc1cncc(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C21H22FN5O3S/c1-13(2)27-31(29,30)18-7-15(9-23-11-18)10-25-21(28)19-12-24-20(26-14(19)3)16-5-4-6-17(22)8-16/h4-9,11-13,27H,10H2,1-3H3,(H,25,28)
InChIKeyVQAMADLVRHLPNA-UHFFFAOYSA-N
MW443.50 g/mol
LogP2.60
Rot. Bonds7

About 2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide

2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide (PubChem CID 90918304) has the molecular formula C21H22FN5O3S and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide
PubChem CID90918304
Molecular FormulaC21H22FN5O3S
Molecular Weight443.50 g/mol
Exact Mass443.14
IUPAC Name2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide
SMILESCc1nc(-c2cccc(F)c2)ncc1C(=O)NCc1cncc(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C21H22FN5O3S/c1-13(2)27-31(29,30)18-7-15(9-23-11-18)10-25-21(28)19-12-24-20(26-14(19)3)16-5-4-6-17(22)8-16/h4-9,11-13,27H,10H2,1-3H3,(H,25,28)
InChIKeyVQAMADLVRHLPNA-UHFFFAOYSA-N
XLogP2.60
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide (CID 90918304) is 2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide is Cc1nc(-c2cccc(F)c2)ncc1C(=O)NCc1cncc(S(=O)(=O)NC(C)C)c1.
What is the InChIKey of 2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is VQAMADLVRHLPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S/c1-13(2)27-31(29,30)18-7-15(9-23-11-18)10-25-21(28)19-12-24-20(26-14(19)3)16-5-4-6-17(22)8-16/h4-9,11-13,27H,10H2,1-3H3,(H,25,28).
What are the key properties of 2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide?
2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-methyl-N-[[5-(propan-2-ylsulfamoyl)-3-pyridinyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 90918304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).