N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide

C31H24ClN5O — CID 135174046

IUPACN-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide
SMILESC=Cc1ccc(C(=O)Nc2cccc(-c3cccc(Nc4nccc5cc(C=C)cnc45)c3C)c2Cl)nc1
InChIInChI=1S/C31H24ClN5O/c1-4-20-12-13-27(34-17-20)31(38)37-26-11-7-9-24(28(26)32)23-8-6-10-25(19(23)3)36-30-29-22(14-15-33-30)16-21(5-2)18-35-29/h4-18H,1-2H2,3H3,(H,33,36)(H,37,38)
InChIKeyCFWZOWSTTAIDAN-UHFFFAOYSA-N
MW518.02 g/mol
LogP7.94
Rot. Bonds7

About N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide

N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide (PubChem CID 135174046) has the molecular formula C31H24ClN5O and a molecular weight of 518.02 g/mol. Its IUPAC name is N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide
PubChem CID135174046
Molecular FormulaC31H24ClN5O
Molecular Weight518.02 g/mol
Exact Mass517.17
IUPAC NameN-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide
SMILESC=Cc1ccc(C(=O)Nc2cccc(-c3cccc(Nc4nccc5cc(C=C)cnc45)c3C)c2Cl)nc1
InChIInChI=1S/C31H24ClN5O/c1-4-20-12-13-27(34-17-20)31(38)37-26-11-7-9-24(28(26)32)23-8-6-10-25(19(23)3)36-30-29-22(14-15-33-30)16-21(5-2)18-35-29/h4-18H,1-2H2,3H3,(H,33,36)(H,37,38)
InChIKeyCFWZOWSTTAIDAN-UHFFFAOYSA-N
XLogP7.94
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.02
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide?
The IUPAC name of N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide (CID 135174046) is N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide.
What is the SMILES notation for N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide?
The canonical SMILES for N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide is C=Cc1ccc(C(=O)Nc2cccc(-c3cccc(Nc4nccc5cc(C=C)cnc45)c3C)c2Cl)nc1.
What is the InChIKey of N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide?
The InChIKey is CFWZOWSTTAIDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN5O/c1-4-20-12-13-27(34-17-20)31(38)37-26-11-7-9-24(28(26)32)23-8-6-10-25(19(23)3)36-30-29-22(14-15-33-30)16-21(5-2)18-35-29/h4-18H,1-2H2,3H3,(H,33,36)(H,37,38).
What are the key properties of N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide?
N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide has a molecular weight of 518.02 g/mol, XLogP of 7.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-[3-[(3-ethenyl-1,7-naphthyridin-8-yl)amino]-2-methylphenyl]phenyl]-5-ethenylpyridine-2-carboxamide is sourced from PubChem (CID 135174046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).