N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C26H23F4N9O2 — CID 71196730

IUPACN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCN(NC(=O)c1ccc(Nc2ccc(-c3ccncn3)c(C(F)(F)F)c2)cn1)c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C26H23F4N9O2/c1-38(25-33-14-20(27)23(36-25)39-8-10-41-11-9-39)37-24(40)22-5-3-17(13-32-22)35-16-2-4-18(19(12-16)26(28,29)30)21-6-7-31-15-34-21/h2-7,12-15,35H,8-11H2,1H3,(H,37,40)
InChIKeyBYZNLDLKXZEFBS-UHFFFAOYSA-N
MW569.52 g/mol
LogP3.85
Rot. Bonds7

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 71196730) has the molecular formula C26H23F4N9O2 and a molecular weight of 569.52 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
PubChem CID71196730
Molecular FormulaC26H23F4N9O2
Molecular Weight569.52 g/mol
Exact Mass569.19
IUPAC NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCN(NC(=O)c1ccc(Nc2ccc(-c3ccncn3)c(C(F)(F)F)c2)cn1)c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C26H23F4N9O2/c1-38(25-33-14-20(27)23(36-25)39-8-10-41-11-9-39)37-24(40)22-5-3-17(13-32-22)35-16-2-4-18(19(12-16)26(28,29)30)21-6-7-31-15-34-21/h2-7,12-15,35H,8-11H2,1H3,(H,37,40)
InChIKeyBYZNLDLKXZEFBS-UHFFFAOYSA-N
XLogP3.85
TPSA121.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 71196730) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is CN(NC(=O)c1ccc(Nc2ccc(-c3ccncn3)c(C(F)(F)F)c2)cn1)c1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is BYZNLDLKXZEFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N9O2/c1-38(25-33-14-20(27)23(36-25)39-8-10-41-11-9-39)37-24(40)22-5-3-17(13-32-22)35-16-2-4-18(19(12-16)26(28,29)30)21-6-7-31-15-34-21/h2-7,12-15,35H,8-11H2,1H3,(H,37,40).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 569.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N'-methyl-5-[4-pyrimidin-4-yl-3-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 71196730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).