3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

C27H26FN5O4 — CID 121365125

IUPAC3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2NC(C)=O)c1F
InChIInChI=1S/C27H26FN5O4/c1-18(34)30-26-22(27(36)29-14-21-6-5-7-23(37-2)25(21)28)17-33(31-26)16-20-11-9-19(10-12-20)15-32-13-4-3-8-24(32)35/h3-13,17H,14-16H2,1-2H3,(H,29,36)(H,30,31,34)
InChIKeyJJEXYMJFQVLENB-UHFFFAOYSA-N
MW503.53 g/mol
LogP3.18
Rot. Bonds9

About 3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide

3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121365125) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121365125
Molecular FormulaC27H26FN5O4
Molecular Weight503.53 g/mol
Exact Mass503.20
IUPAC Name3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2NC(C)=O)c1F
InChIInChI=1S/C27H26FN5O4/c1-18(34)30-26-22(27(36)29-14-21-6-5-7-23(37-2)25(21)28)17-33(31-26)16-20-11-9-19(10-12-20)15-32-13-4-3-8-24(32)35/h3-13,17H,14-16H2,1-2H3,(H,29,36)(H,30,31,34)
InChIKeyJJEXYMJFQVLENB-UHFFFAOYSA-N
XLogP3.18
TPSA107.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S,7R)-5-(4-ethylphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136252896
1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
5,7-Difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
CID 155520832
3-[(E)-2-(2-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540510
3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540511
3-[(E)-2-(2,4-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540610
3-[(E)-2-(2,5-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540611
3-[(E)-2-(2,6-difluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 71540612
US10781181, Example 100
CID 121364592
US10364238, Example 64
CID 121365036
US10364238, Example 53
CID 121365056
US10364238, Example 66
CID 121365096

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121365125) is 3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is COc1cccc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2NC(C)=O)c1F.
What is the InChIKey of 3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is JJEXYMJFQVLENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-18(34)30-26-22(27(36)29-14-21-6-5-7-23(37-2)25(21)28)17-33(31-26)16-20-11-9-19(10-12-20)15-32-13-4-3-8-24(32)35/h3-13,17H,14-16H2,1-2H3,(H,29,36)(H,30,31,34).
What are the key properties of 3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(2-fluoro-3-methoxyphenyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121365125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).