N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide

C24H14ClF4N7O — CID 73331185

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C24H14ClF4N7O/c25-16-5-4-13(9-15(16)24(27,28)29)35-23(37)12-3-6-17(26)18(8-12)36-21-14(2-1-7-30-21)19-20-22(33-10-31-19)34-11-32-20/h1-11H,(H,30,36)(H,35,37)(H,31,32,33,34)
InChIKeyPQJNDAWDFNEYOV-UHFFFAOYSA-N
MW527.87 g/mol
LogP6.22
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (PubChem CID 73331185) has the molecular formula C24H14ClF4N7O and a molecular weight of 527.87 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
PubChem CID73331185
Molecular FormulaC24H14ClF4N7O
Molecular Weight527.87 g/mol
Exact Mass527.09
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1
InChIInChI=1S/C24H14ClF4N7O/c25-16-5-4-13(9-15(16)24(27,28)29)35-23(37)12-3-6-17(26)18(8-12)36-21-14(2-1-7-30-21)19-20-22(33-10-31-19)34-11-32-20/h1-11H,(H,30,36)(H,35,37)(H,31,32,33,34)
InChIKeyPQJNDAWDFNEYOV-UHFFFAOYSA-N
XLogP6.22
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.87
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide (CID 73331185) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
The InChIKey is PQJNDAWDFNEYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF4N7O/c25-16-5-4-13(9-15(16)24(27,28)29)35-23(37)12-3-6-17(26)18(8-12)36-21-14(2-1-7-30-21)19-20-22(33-10-31-19)34-11-32-20/h1-11H,(H,30,36)(H,35,37)(H,31,32,33,34).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide has a molecular weight of 527.87 g/mol, XLogP of 6.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 73331185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).