N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide

C21H28ClFN4O — CID 137383866

About N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide

N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide (PubChem CID 137383866) has the molecular formula C21H28ClFN4O and a molecular weight of 406.93 g/mol. Its IUPAC name is N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide
• PubChem CID: 137383866
• Molecular Formula: C21H28ClFN4O
• Molecular Weight: 406.93 g/mol
• Exact Mass: 406.19
• IUPAC Name: N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide
• SMILES: CC1=C(CN2CCN[C@H](C)C2)C(C)C(Cl)C=C1NC(=O)c1cnc(C)c(F)c1
• InChI: InChI=1S/C21H28ClFN4O/c1-12-10-27(6-5-24-12)11-17-13(2)18(22)8-20(14(17)3)26-21(28)16-7-19(23)15(4)25-9-16/h7-9,12-13,18,24H,5-6,10-11H2,1-4H3,(H,26,28)/t12-,13?,18?/m1/s1
• InChIKey: NUQCUVXAKLUNFD-WHENESEISA-N
• XLogP: 3.01
• TPSA: 57.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.93
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide?

The IUPAC name of N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide (CID 137383866) is N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide.

What is the SMILES notation for N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide?

The canonical SMILES for N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide is CC1=C(CN2CCN[C@H](C)C2)C(C)C(Cl)C=C1NC(=O)c1cnc(C)c(F)c1.

What is the InChIKey of N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide?

The InChIKey is NUQCUVXAKLUNFD-WHENESEISA-N. The full InChI is InChI=1S/C21H28ClFN4O/c1-12-10-27(6-5-24-12)11-17-13(2)18(22)8-20(14(17)3)26-21(28)16-7-19(23)15(4)25-9-16/h7-9,12-13,18,24H,5-6,10-11H2,1-4H3,(H,26,28)/t12-,13?,18?/m1/s1.

What are the key properties of N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide?

N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide has a molecular weight of 406.93 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4,6-dimethyl-5-[[(3R)-3-methylpiperazin-1-yl]methyl]cyclohexa-1,5-dien-1-yl]-5-fluoro-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 137383866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).