2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

C24H21FN6O3S — CID 54121453

IUPAC2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n1
InChIInChI=1S/C24H21FN6O3S/c1-14-12-20(31(30-14)22-9-5-7-19(28-22)23(26)27)24(32)29-18-11-10-15(13-17(18)25)16-6-3-4-8-21(16)35(2,33)34/h3-13H,1-2H3,(H3,26,27)(H,29,32)
InChIKeyNNYWVHLXNPMXBW-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.32
Rot. Bonds6

About 2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide

2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 54121453) has the molecular formula C24H21FN6O3S and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID54121453
Molecular FormulaC24H21FN6O3S
Molecular Weight492.54 g/mol
Exact Mass492.14
IUPAC Name2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
SMILES[H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n1
InChIInChI=1S/C24H21FN6O3S/c1-14-12-20(31(30-14)22-9-5-7-19(28-22)23(26)27)24(32)29-18-11-10-15(13-17(18)25)16-6-3-4-8-21(16)35(2,33)34/h3-13H,1-2H3,(H3,26,27)(H,29,32)
InChIKeyNNYWVHLXNPMXBW-UHFFFAOYSA-N
XLogP3.32
TPSA143.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-2'-(methylsulfonyl)biphenyl-4-yl)-1-(3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 135530746
1-(2,4-diaminoquinazolin-6-yl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 10186048
2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-sulfamoylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10505288
2-(3-carbamimidoylphenyl)-5-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]pyrazole-3-carboxamide
CID 10552446
1-(3-carbamimidoylphenyl)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 10675632
2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyridin-2-yl]-amide
CID 10719336
2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-pyrazole-3-carboxylic acid [5-(2-sulfamoyl-phenyl)-pyridin-2-yl]-amide
CID 18549309
2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 10814968
1-(3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl)-N-(3-fluoro-2''-(methylsulfonyl)biphenyl-4-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 10121121
2-(3-carbamimidoylphenyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 10604382
2-(3-fluoronaphthalen-2-yl)-5-methyl-N-[5-(2-sulfamoylphenyl)-2-pyridinyl]pyrazole-3-carboxamide
CID 21366553
1-(6-aminopyridin-3-yl)-3-methyl-N-[4-(2-sulfamoylphenyl)phenyl]-1H-pyrazole-5-carboxamide
CID 11762113

Frequently Asked Questions

What is the IUPAC name of 2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide (CID 54121453) is 2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is [H]/N=C(\N)c1cccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n1.
What is the InChIKey of 2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is NNYWVHLXNPMXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c1-14-12-20(31(30-14)22-9-5-7-19(28-22)23(26)27)24(32)29-18-11-10-15(13-17(18)25)16-6-3-4-8-21(16)35(2,33)34/h3-13H,1-2H3,(H3,26,27)(H,29,32).
What are the key properties of 2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide?
2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carbamimidoyl-2-pyridinyl)-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 54121453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).