N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

C23H24ClFN4O2 — CID 155883472

IUPACN-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC#Cc1ccc(C2CC(=O)NC(c3c(Cl)ccc(CNC(=O)C(C)C)c3F)N2)cn1
InChIInChI=1S/C23H24ClFN4O2/c1-4-5-16-8-6-14(11-26-16)18-10-19(30)29-22(28-18)20-17(24)9-7-15(21(20)25)12-27-23(31)13(2)3/h6-9,11,13,18,22,28H,10,12H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyLWGKDOACZACNPM-UHFFFAOYSA-N
MW442.92 g/mol
LogP3.37
Rot. Bonds5

About N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883472) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883472
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC NameN-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC#Cc1ccc(C2CC(=O)NC(c3c(Cl)ccc(CNC(=O)C(C)C)c3F)N2)cn1
InChIInChI=1S/C23H24ClFN4O2/c1-4-5-16-8-6-14(11-26-16)18-10-19(30)29-22(28-18)20-17(24)9-7-15(21(20)25)12-27-23(31)13(2)3/h6-9,11,13,18,22,28H,10,12H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyLWGKDOACZACNPM-UHFFFAOYSA-N
XLogP3.37
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(carbamoylamino)-3-(2-chlorophenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 4884349
(4R)-4-(3,4-Difluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid [3-(3',4',5',6'-tetrahydro-2'H-[2,4']bipyridinyl-1'-yl)-propyl]-amide
CID 10576280
4-(3-(2-chlorobenzyl)ureido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16068198
US10710967, Example 12
CID 155883239
US10710967, Example 162
CID 155883381
US10710967, Example 221
CID 155883438
US10710967, Example 255
CID 155883471
US10710967, Example 281
CID 155883497
US10710967, Example 282
CID 155883498
US10710967, Example 294
CID 155883509
US10710967, Example 295
CID 155883510
1-(4-chlorobenzyl)-6-oxo-N-(2-pyridinylmethyl)-3-piperidinecarboxamide
CID 24790137

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883472) is N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC#Cc1ccc(C2CC(=O)NC(c3c(Cl)ccc(CNC(=O)C(C)C)c3F)N2)cn1.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is LWGKDOACZACNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-4-5-16-8-6-14(11-26-16)18-10-19(30)29-22(28-18)20-17(24)9-7-15(21(20)25)12-27-23(31)13(2)3/h6-9,11,13,18,22,28H,10,12H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 442.92 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[4-oxo-6-(6-prop-1-ynyl-3-pyridinyl)-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).