N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide

C30H29F4N7O3 — CID 58876860

IUPACN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide
SMILESCC(C)c1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H29F4N7O3/c1-17(2)26-24(36-21-13-19(12-20(15-21)30(32,33)34)18-4-3-5-22(42)14-18)6-7-25(37-26)28(43)39-40-29-35-16-23(31)27(38-29)41-8-10-44-11-9-41/h3-7,12-17,36,42H,8-11H2,1-2H3,(H,39,43)(H,35,38,40)
InChIKeyJFOAPJIYWNXWGB-UHFFFAOYSA-N
MW611.60 g/mol
LogP5.86
Rot. Bonds8

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide (PubChem CID 58876860) has the molecular formula C30H29F4N7O3 and a molecular weight of 611.60 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide
PubChem CID58876860
Molecular FormulaC30H29F4N7O3
Molecular Weight611.60 g/mol
Exact Mass611.23
IUPAC NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide
SMILESCC(C)c1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H29F4N7O3/c1-17(2)26-24(36-21-13-19(12-20(15-21)30(32,33)34)18-4-3-5-22(42)14-18)6-7-25(37-26)28(43)39-40-29-35-16-23(31)27(38-29)41-8-10-44-11-9-41/h3-7,12-17,36,42H,8-11H2,1-2H3,(H,39,43)(H,35,38,40)
InChIKeyJFOAPJIYWNXWGB-UHFFFAOYSA-N
XLogP5.86
TPSA124.53 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.60
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide (CID 58876860) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide is CC(C)c1nc(C(=O)NNc2ncc(F)c(N3CCOCC3)n2)ccc1Nc1cc(-c2cccc(O)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide?
The InChIKey is JFOAPJIYWNXWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N7O3/c1-17(2)26-24(36-21-13-19(12-20(15-21)30(32,33)34)18-4-3-5-22(42)14-18)6-7-25(37-26)28(43)39-40-29-35-16-23(31)27(38-29)41-8-10-44-11-9-41/h3-7,12-17,36,42H,8-11H2,1-2H3,(H,39,43)(H,35,38,40).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide has a molecular weight of 611.60 g/mol, XLogP of 5.86, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]-6-propan-2-ylpyridine-2-carbohydrazide is sourced from PubChem (CID 58876860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).