3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide

C27H29Cl2N3O2 — CID 173174855

IUPAC3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1cccc(NC2=C(C3CCCCC3)C(=O)C23CCCCC3)c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H29Cl2N3O2/c28-20-15-30-16-21(29)23(20)26(34)32-19-11-7-10-18(14-19)31-24-22(17-8-3-1-4-9-17)25(33)27(24)12-5-2-6-13-27/h7,10-11,14-17,31H,1-6,8-9,12-13H2,(H,32,34)
InChIKeyRROBRMCENQZINS-UHFFFAOYSA-N
MW498.45 g/mol
LogP7.42
Rot. Bonds5

About 3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide

3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide (PubChem CID 173174855) has the molecular formula C27H29Cl2N3O2 and a molecular weight of 498.45 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide
PubChem CID173174855
Molecular FormulaC27H29Cl2N3O2
Molecular Weight498.45 g/mol
Exact Mass497.16
IUPAC Name3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide
SMILESO=C(Nc1cccc(NC2=C(C3CCCCC3)C(=O)C23CCCCC3)c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H29Cl2N3O2/c28-20-15-30-16-21(29)23(20)26(34)32-19-11-7-10-18(14-19)31-24-22(17-8-3-1-4-9-17)25(33)27(24)12-5-2-6-13-27/h7,10-11,14-17,31H,1-6,8-9,12-13H2,(H,32,34)
InChIKeyRROBRMCENQZINS-UHFFFAOYSA-N
XLogP7.42
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide
CID 173175058
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[2-(1,3-dithian-2-yl)-3-oxospiro[3.5]non-1-en-1-yl]amino]propanoic acid
CID 10886589
(2S)-2-[(2-bromo-3-oxospiro[3.6]dec-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 20773532
(2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]butanoic acid
CID 87582062
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxo-2-propan-2-ylsulfanylspiro[3.5]non-1-en-1-yl)amino]propanoic acid
CID 10303167
methyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-piperidin-4-ylpropanoate
CID 87582193
(2R)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-2-[[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]methyl]-3-(oxolan-2-yl)propanoic acid
CID 173113013
2,6-dichloro-N-[2-(cyclobutanecarbonylamino)-4-pyridinyl]benzamide
CID 59618171
2,6-dichloro-N-[3-[(1-methylpiperidin-4-yl)amino]phenyl]benzamide;hydrochloride
CID 11338980
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(2-fluoro-3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid
CID 91078211
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid
CID 90774333
3-N-(3-chlorophenyl)-5-N-cyclohexylpyridine-3,5-dicarboxamide
CID 109103090

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide?
The IUPAC name of 3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide (CID 173174855) is 3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide is O=C(Nc1cccc(NC2=C(C3CCCCC3)C(=O)C23CCCCC3)c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide?
The InChIKey is RROBRMCENQZINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2/c28-20-15-30-16-21(29)23(20)26(34)32-19-11-7-10-18(14-19)31-24-22(17-8-3-1-4-9-17)25(33)27(24)12-5-2-6-13-27/h7,10-11,14-17,31H,1-6,8-9,12-13H2,(H,32,34).
What are the key properties of 3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide?
3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide has a molecular weight of 498.45 g/mol, XLogP of 7.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[(2-cyclohexyl-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 173174855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).