2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide

C23H30FN5O3 — CID 56840362

IUPAC2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide
SMILESCCOCC(=O)N[C@H]1CCCN(Cc2ccc(F)c(N(C=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C23H30FN5O3/c1-3-32-15-23(31)26-20-5-4-10-28(14-20)13-18-7-9-21(24)22(11-18)29(16-30)27-19-8-6-17(2)25-12-19/h6-9,11-12,16,20,27H,3-5,10,13-15H2,1-2H3,(H,26,31)/t20-/m0/s1
InChIKeyVPKPRKNGCILFJQ-FQEVSTJZSA-N
MW443.52 g/mol
LogP2.64
Rot. Bonds10

About 2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide

2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide (PubChem CID 56840362) has the molecular formula C23H30FN5O3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide
PubChem CID56840362
Molecular FormulaC23H30FN5O3
Molecular Weight443.52 g/mol
Exact Mass443.23
IUPAC Name2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide
SMILESCCOCC(=O)N[C@H]1CCCN(Cc2ccc(F)c(N(C=O)Nc3ccc(C)nc3)c2)C1
InChIInChI=1S/C23H30FN5O3/c1-3-32-15-23(31)26-20-5-4-10-28(14-20)13-18-7-9-21(24)22(11-18)29(16-30)27-19-8-6-17(2)25-12-19/h6-9,11-12,16,20,27H,3-5,10,13-15H2,1-2H3,(H,26,31)/t20-/m0/s1
InChIKeyVPKPRKNGCILFJQ-FQEVSTJZSA-N
XLogP2.64
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]acetamide
CID 56839287
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-2-methoxyacetamide
CID 56839286
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-3-yl]-N-methylpropanamide
CID 56839493
N-[(3R)-1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]pyrrolidin-3-yl]-N-methylpropanamide
CID 66677156
2-(2,4-difluorophenoxy)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
CID 118778594
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]acetamide
CID 171334193
N-[(3R)-1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 51636347
N-[1-[[4-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperidin-4-yl]-N-methylpropanamide
CID 56840161
N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-(4-methoxyphenoxy)acetamide
CID 24791479
1-[2-fluoro-5-[[(3S)-3-(methoxymethyl)-4-propylpiperazin-1-yl]methyl]phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 91133892
2-(4-ethoxyphenyl)-N-[(3S)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]acetamide
CID 125168981
N-[(3R)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]piperidin-3-yl]propanamide
CID 95249651

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide (CID 56840362) is 2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide is CCOCC(=O)N[C@H]1CCCN(Cc2ccc(F)c(N(C=O)Nc3ccc(C)nc3)c2)C1.
What is the InChIKey of 2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide?
The InChIKey is VPKPRKNGCILFJQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30FN5O3/c1-3-32-15-23(31)26-20-5-4-10-28(14-20)13-18-7-9-21(24)22(11-18)29(16-30)27-19-8-6-17(2)25-12-19/h6-9,11-12,16,20,27H,3-5,10,13-15H2,1-2H3,(H,26,31)/t20-/m0/s1.
What are the key properties of 2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide?
2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide has a molecular weight of 443.52 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(3S)-1-[[4-fluoro-3-[formyl-[(6-methyl-3-pyridinyl)amino]amino]phenyl]methyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 56840362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).