N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide

C24H13F5N8O3 — CID 130321709

IUPACN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C24H13F5N8O3/c25-15-3-4-16(35-23(38)11-6-12(24(27,28)29)8-13(7-11)37(39)40)17(26)19(15)36-21-14(2-1-5-30-21)18-20-22(33-9-31-18)34-10-32-20/h1-10H,(H,30,36)(H,35,38)(H,31,32,33,34)
InChIKeyORGTVRPFWVNIRX-UHFFFAOYSA-N
MW556.41 g/mol
LogP5.62
Rot. Bonds6

About N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide (PubChem CID 130321709) has the molecular formula C24H13F5N8O3 and a molecular weight of 556.41 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide
PubChem CID130321709
Molecular FormulaC24H13F5N8O3
Molecular Weight556.41 g/mol
Exact Mass556.10
IUPAC NameN-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C24H13F5N8O3/c25-15-3-4-16(35-23(38)11-6-12(24(27,28)29)8-13(7-11)37(39)40)17(26)19(15)36-21-14(2-1-5-30-21)18-20-22(33-9-31-18)34-10-32-20/h1-10H,(H,30,36)(H,35,38)(H,31,32,33,34)
InChIKeyORGTVRPFWVNIRX-UHFFFAOYSA-N
XLogP5.62
TPSA151.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.41
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide (CID 130321709) is N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide is O=C(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide?
The InChIKey is ORGTVRPFWVNIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F5N8O3/c25-15-3-4-16(35-23(38)11-6-12(24(27,28)29)8-13(7-11)37(39)40)17(26)19(15)36-21-14(2-1-5-30-21)18-20-22(33-9-31-18)34-10-32-20/h1-10H,(H,30,36)(H,35,38)(H,31,32,33,34).
What are the key properties of N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide?
N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide has a molecular weight of 556.41 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-nitro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 130321709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).