N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide

C23H21FN8O — CID 141487614

IUPACN-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide
SMILESCc1nccc(-c2cnn(C)c2C(=O)Nc2cc(/C(N)=N/Cc3ccccc3)ncc2F)n1
InChIInChI=1S/C23H21FN8O/c1-14-26-9-8-18(30-14)16-12-29-32(2)21(16)23(33)31-19-10-20(27-13-17(19)24)22(25)28-11-15-6-4-3-5-7-15/h3-10,12-13H,11H2,1-2H3,(H2,25,28)(H,27,31,33)
InChIKeyZBXFPXMZTUHHJD-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.88
Rot. Bonds6

About N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide

N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide (PubChem CID 141487614) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide
PubChem CID141487614
Molecular FormulaC23H21FN8O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC NameN-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide
SMILESCc1nccc(-c2cnn(C)c2C(=O)Nc2cc(/C(N)=N/Cc3ccccc3)ncc2F)n1
InChIInChI=1S/C23H21FN8O/c1-14-26-9-8-18(30-14)16-12-29-32(2)21(16)23(33)31-19-10-20(27-13-17(19)24)22(25)28-11-15-6-4-3-5-7-15/h3-10,12-13H,11H2,1-2H3,(H2,25,28)(H,27,31,33)
InChIKeyZBXFPXMZTUHHJD-UHFFFAOYSA-N
XLogP2.88
TPSA123.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
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-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-4-(2-methoxypyrimidin-4-yl)-1-methylpyrazole-5-carboxamide
CID 90383377
N-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(6-methylpyrimidin-4-yl)pyrazole-5-carboxamide
CID 90383190
N-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(5-methylpyridazin-3-yl)pyrazole-5-carboxamide
CID 90383230
6-fluoro-7-iodo-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine;2-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-[1-methyl-4-(2-methylpyrimidin-4-yl)pyrazol-5-yl]ethanone;1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide;nonahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107-tetrapentacontayne
CID 159094717
4-(5-chloro-2-methylpyrimidin-4-yl)-N-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methylpyrazole-5-carboxamide
CID 90383197
4-(5-fluoro-2-methoxypyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-[4-(5-fluoro-2-methoxypyrimidin-4-yl)-1-methylpyrazol-5-yl]-2-hydroxyethanone;2-hydroxy-1-[4-(3-methoxypyrazin-2-yl)-1-methylpyrazol-5-yl]ethanone;2-hydroxy-1-[4-(2-methoxypyrimidin-4-yl)-1-methylpyrazol-5-yl]ethanone;4-(2-methoxypyrimidin-4-yl)-1-methylpyrazole-5-carboxylic acid;1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxylic acid
CID 158853678
4-amino-N-(2-fluoro-4-methylphenyl)-1-methylpyrazole-5-carboxamide
CID 65355912
4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
CID 19624713
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-methyl-4-phenylpyrazole-5-carboxamide
CID 134396938
2-methyl-N-[2-(2-phenylethoxy)phenyl]pyrimidine-4-carboxamide
CID 51122601
4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxamide
CID 4867279
4-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxamide
CID 65359614

Frequently Asked Questions

What is the IUPAC name of N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide?
The IUPAC name of N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide (CID 141487614) is N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide is Cc1nccc(-c2cnn(C)c2C(=O)Nc2cc(/C(N)=N/Cc3ccccc3)ncc2F)n1.
What is the InChIKey of N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide?
The InChIKey is ZBXFPXMZTUHHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O/c1-14-26-9-8-18(30-14)16-12-29-32(2)21(16)23(33)31-19-10-20(27-13-17(19)24)22(25)28-11-15-6-4-3-5-7-15/h3-10,12-13H,11H2,1-2H3,(H2,25,28)(H,27,31,33).
What are the key properties of N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide?
N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide has a molecular weight of 444.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N'-benzylcarbamimidoyl)-5-fluoro-4-pyridinyl]-1-methyl-4-(2-methylpyrimidin-4-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 141487614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).