5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide

C24H22ClF2N5O2 — CID 144881066

IUPAC5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide
SMILES[H]/N=C(/CNC(=O)c1cncc(Cc2ccc(CNC(C)=O)c(F)c2F)c1)c1cc(Cl)ccc1N
InChIInChI=1S/C24H22ClF2N5O2/c1-13(33)31-11-16-3-2-15(22(26)23(16)27)6-14-7-17(10-30-9-14)24(34)32-12-21(29)19-8-18(25)4-5-20(19)28/h2-5,7-10,29H,6,11-12,28H2,1H3,(H,31,33)(H,32,34)/b29-21-
InChIKeyPXPXYCREKQBVJA-ANYBSYGZSA-N
MW485.92 g/mol
LogP3.62
Rot. Bonds8

About 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide

5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide (PubChem CID 144881066) has the molecular formula C24H22ClF2N5O2 and a molecular weight of 485.92 g/mol. Its IUPAC name is 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide
PubChem CID144881066
Molecular FormulaC24H22ClF2N5O2
Molecular Weight485.92 g/mol
Exact Mass485.14
IUPAC Name5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide
SMILES[H]/N=C(/CNC(=O)c1cncc(Cc2ccc(CNC(C)=O)c(F)c2F)c1)c1cc(Cl)ccc1N
InChIInChI=1S/C24H22ClF2N5O2/c1-13(33)31-11-16-3-2-15(22(26)23(16)27)6-14-7-17(10-30-9-14)24(34)32-12-21(29)19-8-18(25)4-5-20(19)28/h2-5,7-10,29H,6,11-12,28H2,1H3,(H,31,33)(H,32,34)/b29-21-
InChIKeyPXPXYCREKQBVJA-ANYBSYGZSA-N
XLogP3.62
TPSA120.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 53.62
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

5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[[5-[(E)-1-chloroprop-1-enyl]-4-ethyl-2-fluorophenyl]methyl]pyridine-3-carboxamide
CID 144881286
5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide
CID 118212905
5-[2-[4-(acetamidomethyl)-2,3-difluorophenyl]ethyl]pyridine-3-carboxylic acid
CID 174819806
5-[[4-(acetamidomethyl)-2-fluorophenyl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide
CID 118213110
N-[1-(2-amino-5-chlorophenyl)-1-iminopropan-2-yl]-5-[(2E,4E)-2,5-dimethylhepta-2,4-dienyl]pyridine-3-carboxamide
CID 144881124
N-[(4-chloro-2-methylphenyl)methyl]acetamide
CID 67968204
N-[[4-(chloromethyl)-2,3-difluorophenyl]methyl]acetamide
CID 118212780
N-[(4-ethyl-2,3-difluorophenyl)methyl]acetamide
CID 123262796
2-amino-5-chloro-N-[(4-fluorophenyl)methyl]benzamide
CID 16792678
2-amino-N-(2-amino-2-oxoethyl)-5-chlorobenzamide
CID 16778185
acetaldehyde;5-[(2Z,4E)-2-ethenyl-5-methyl-6-(2-oxo-1-pyridinyl)hexa-2,4-dienyl]-N-[2-[2-(ethylamino)-5-methylphenyl]-2-iminoethyl]pyridine-3-carboxamide
CID 144881308
N-[(3-amino-4-fluorophenyl)methyl]acetamide
CID 89277317

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide?
The IUPAC name of 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide (CID 144881066) is 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide is [H]/N=C(/CNC(=O)c1cncc(Cc2ccc(CNC(C)=O)c(F)c2F)c1)c1cc(Cl)ccc1N.
What is the InChIKey of 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide?
The InChIKey is PXPXYCREKQBVJA-ANYBSYGZSA-N. The full InChI is InChI=1S/C24H22ClF2N5O2/c1-13(33)31-11-16-3-2-15(22(26)23(16)27)6-14-7-17(10-30-9-14)24(34)32-12-21(29)19-8-18(25)4-5-20(19)28/h2-5,7-10,29H,6,11-12,28H2,1H3,(H,31,33)(H,32,34)/b29-21-.
What are the key properties of 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide?
5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide has a molecular weight of 485.92 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(acetamidomethyl)-2,3-difluorophenyl]methyl]-N-[2-(2-amino-5-chlorophenyl)-2-iminoethyl]pyridine-3-carboxamide is sourced from PubChem (CID 144881066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).