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

C21H18BrCl2N3O2 — CID 173175058

IUPACN-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide
SMILESO=C(Nc1cccc(NC2=C(Br)C(=O)C23CCCCC3)c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C21H18BrCl2N3O2/c22-17-18(21(19(17)28)7-2-1-3-8-21)26-12-5-4-6-13(9-12)27-20(29)16-14(23)10-25-11-15(16)24/h4-6,9-11,26H,1-3,7-8H2,(H,27,29)
InChIKeyLEOUHNGYJVHGJA-UHFFFAOYSA-N
MW495.20 g/mol
LogP6.19
Rot. Bonds4

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

N-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide (PubChem CID 173175058) has the molecular formula C21H18BrCl2N3O2 and a molecular weight of 495.20 g/mol. Its IUPAC name is N-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide
PubChem CID173175058
Molecular FormulaC21H18BrCl2N3O2
Molecular Weight495.20 g/mol
Exact Mass493.00
IUPAC NameN-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide
SMILESO=C(Nc1cccc(NC2=C(Br)C(=O)C23CCCCC3)c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C21H18BrCl2N3O2/c22-17-18(21(19(17)28)7-2-1-3-8-21)26-12-5-4-6-13(9-12)27-20(29)16-14(23)10-25-11-15(16)24/h4-6,9-11,26H,1-3,7-8H2,(H,27,29)
InChIKeyLEOUHNGYJVHGJA-UHFFFAOYSA-N
XLogP6.19
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.20
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 173174855
(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
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
propan-2-yl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
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propan-2-yl (2S)-2-[(2-bromo-3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 87582109
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(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
ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-[(3,5-dichloro-1-oxidopyridin-1-ium-4-carbonyl)amino]phenyl]propanoate
CID 87582387
N-[3-[(2-bromo-4,4-dimethyl-3-oxocyclobuten-1-yl)amino]-4-methyl-2-pyrrolidin-1-ylphenyl]-3,5-dichloropyridine-4-carboxamide
CID 87857737
(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-2-[(3-oxospiro[3.5]nonan-1-ylidene)amino]propanoic acid
CID 90774333

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide?
The IUPAC name of N-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide (CID 173175058) is N-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide.
What is the SMILES notation for N-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide?
The canonical SMILES for N-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide is O=C(Nc1cccc(NC2=C(Br)C(=O)C23CCCCC3)c1)c1c(Cl)cncc1Cl.
What is the InChIKey of N-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide?
The InChIKey is LEOUHNGYJVHGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2N3O2/c22-17-18(21(19(17)28)7-2-1-3-8-21)26-12-5-4-6-13(9-12)27-20(29)16-14(23)10-25-11-15(16)24/h4-6,9-11,26H,1-3,7-8H2,(H,27,29).
What are the key properties of N-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide?
N-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide has a molecular weight of 495.20 g/mol, XLogP of 6.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]phenyl]-3,5-dichloropyridine-4-carboxamide is sourced from PubChem (CID 173175058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).