N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide

C23H23FN4O2 — CID 144880712

IUPACN-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide
SMILES[H]/N=C(\CNC(=O)c1cncc(Cc2ccc(CO)cc2F)c1)c1cc(C)ccc1N
InChIInChI=1S/C23H23FN4O2/c1-14-2-5-21(25)19(6-14)22(26)12-28-23(30)18-8-16(10-27-11-18)7-17-4-3-15(13-29)9-20(17)24/h2-6,8-11,26,29H,7,12-13,25H2,1H3,(H,28,30)/b26-22+
InChIKeyYUEUVRMJLRUJJS-XTCLZLMSSA-N
MW406.46 g/mol
LogP2.99
Rot. Bonds7

About N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide

N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 144880712) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide
PubChem CID144880712
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC NameN-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide
SMILES[H]/N=C(\CNC(=O)c1cncc(Cc2ccc(CO)cc2F)c1)c1cc(C)ccc1N
InChIInChI=1S/C23H23FN4O2/c1-14-2-5-21(25)19(6-14)22(26)12-28-23(30)18-8-16(10-27-11-18)7-17-4-3-15(13-29)9-20(17)24/h2-6,8-11,26,29H,7,12-13,25H2,1H3,(H,28,30)/b26-22+
InChIKeyYUEUVRMJLRUJJS-XTCLZLMSSA-N
XLogP2.99
TPSA112.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-{3-[4-(Pyridin-2-yl)phenyl]propanamido}benzoic acid
CID 11566404
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659
4-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737374
2-Amino-5-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11619799
(S)-4-(1-(1-(3-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 24765671
N-(4-tert-butylphenyl)-4-(3-(hydroxymethyl)pyridin-2-yl)benzamide
CID 44417075
3-[2-(Aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid
CID 67411145
5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-N-propan-2-ylpyridine-3-carboxamide
CID 156118171
5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]-2-methylphenyl]-2-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 156646561
2-amino-5-[4-[[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino]phenyl]-N-propan-2-ylpyridine-3-carboxamide
CID 157048869
N-[(3-fluorophenyl)methyl]-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 134474999
2-(4-((4-Tert-butylphenyl)carbamoyl)phenyl)nicotinic acid
CID 44416759

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide (CID 144880712) is N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide is [H]/N=C(\CNC(=O)c1cncc(Cc2ccc(CO)cc2F)c1)c1cc(C)ccc1N.
What is the InChIKey of N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is YUEUVRMJLRUJJS-XTCLZLMSSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-14-2-5-21(25)19(6-14)22(26)12-28-23(30)18-8-16(10-27-11-18)7-17-4-3-15(13-29)9-20(17)24/h2-6,8-11,26,29H,7,12-13,25H2,1H3,(H,28,30)/b26-22+.
What are the key properties of N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide?
N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-5-methylphenyl)-2-iminoethyl]-5-[[2-fluoro-4-(hydroxymethyl)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 144880712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).