N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C27H20F3N3O3 — CID 155464781

IUPACN-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(-c2cccnc2)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C27H20F3N3O3/c1-14-5-7-17-21(10-14)36-22-11-15(2)6-8-18(22)23(17)32-25(34)20-12-19(16-4-3-9-31-13-16)24(27(28,29)30)33-26(20)35/h3-13,23H,1-2H3,(H,32,34)(H,33,35)
InChIKeyIAYAFHCNOCVUJW-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.70
Rot. Bonds3

About N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 155464781) has the molecular formula C27H20F3N3O3 and a molecular weight of 491.47 g/mol. Its IUPAC name is N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID155464781
Molecular FormulaC27H20F3N3O3
Molecular Weight491.47 g/mol
Exact Mass491.15
IUPAC NameN-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESCc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(-c2cccnc2)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C27H20F3N3O3/c1-14-5-7-17-21(10-14)36-22-11-15(2)6-8-18(22)23(17)32-25(34)20-12-19(16-4-3-9-31-13-16)24(27(28,29)30)33-26(20)35/h3-13,23H,1-2H3,(H,32,34)(H,33,35)
InChIKeyIAYAFHCNOCVUJW-UHFFFAOYSA-N
XLogP5.70
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 155464781) is N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(-c2cccnc2)c(C(F)(F)F)[nH]c1=O.
What is the InChIKey of N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is IAYAFHCNOCVUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O3/c1-14-5-7-17-21(10-14)36-22-11-15(2)6-8-18(22)23(17)32-25(34)20-12-19(16-4-3-9-31-13-16)24(27(28,29)30)33-26(20)35/h3-13,23H,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 491.47 g/mol, XLogP of 5.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-9H-xanthen-9-yl)-2-oxo-5-pyridin-3-yl-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 155464781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).