4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide

C23H21FN6O3S — CID 118045525

IUPAC4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide
SMILESCn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4cccc(S(C)(=O)=O)c4)c(F)c3)n2)cn1
InChIInChI=1S/C23H21FN6O3S/c1-30-13-16(11-28-30)20-12-26-22(25)21(29-20)15-6-7-18(19(24)9-15)23(31)27-10-14-4-3-5-17(8-14)34(2,32)33/h3-9,11-13H,10H2,1-2H3,(H2,25,26)(H,27,31)
InChIKeyBUTXVDXSTBIAPI-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.60
Rot. Bonds6

About 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide

4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide (PubChem CID 118045525) has the molecular formula C23H21FN6O3S and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide
PubChem CID118045525
Molecular FormulaC23H21FN6O3S
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC Name4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide
SMILESCn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4cccc(S(C)(=O)=O)c4)c(F)c3)n2)cn1
InChIInChI=1S/C23H21FN6O3S/c1-30-13-16(11-28-30)20-12-26-22(25)21(29-20)15-6-7-18(19(24)9-15)23(31)27-10-14-4-3-5-17(8-14)34(2,32)33/h3-9,11-13H,10H2,1-2H3,(H2,25,26)(H,27,31)
InChIKeyBUTXVDXSTBIAPI-UHFFFAOYSA-N
XLogP2.60
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-(2-hydroxy-1-phenylethyl)benzamide
CID 118045672
4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluorobenzoic acid;4-[3-amino-6-(1-ethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;ethane
CID 158933489
4-(3-aminopyrazin-2-yl)-N-benzyl-2-fluorobenzamide
CID 134503879
4-(3-aminopyrazin-2-yl)-N-[(3-chlorophenyl)methyl]-2-fluorobenzamide
CID 134503855
2-fluoro-N-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 122274311
4-[2-amino-5-(2-methylpyrazol-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-(3-methylsulfonylphenyl)ethyl]benzamide
CID 118045576
4-(3-aminopyrazin-2-yl)-N-[(3-ethyl-5-fluorophenyl)methyl]-2-fluorobenzamide
CID 134503941
2,6-difluoro-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]benzamide
CID 121022339
2-amino-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 62185127
4-(3-aminopyrazin-2-yl)-2-fluoro-N-[(3-fluoro-5-methylphenyl)methyl]benzamide;cyclopentane;ethane;methanol
CID 144840547
N-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-2,4-bis(methylsulfonyl)aniline
CID 133411678
2-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 19513012

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide?
The IUPAC name of 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide (CID 118045525) is 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide is Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4cccc(S(C)(=O)=O)c4)c(F)c3)n2)cn1.
What is the InChIKey of 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide?
The InChIKey is BUTXVDXSTBIAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3S/c1-30-13-16(11-28-30)20-12-26-22(25)21(29-20)15-6-7-18(19(24)9-15)23(31)27-10-14-4-3-5-17(8-14)34(2,32)33/h3-9,11-13H,10H2,1-2H3,(H2,25,26)(H,27,31).
What are the key properties of 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide?
4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide has a molecular weight of 480.53 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(3-methylsulfonylphenyl)methyl]benzamide is sourced from PubChem (CID 118045525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).