N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C28H26F4N8O3 — CID 143471117

IUPACN'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCCOCC2)n1)c1ccc(Nc2cc(Nc3cccc(O)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H26F4N8O3/c29-23-16-34-27(37-25(23)40-7-2-9-43-10-8-40)39-38-26(42)24-6-5-19(15-33-24)36-21-12-17(28(30,31)32)11-20(13-21)35-18-3-1-4-22(41)14-18/h1,3-6,11-16,35-36,41H,2,7-10H2,(H,38,42)(H,34,37,39)
InChIKeyYEIGRBYWHWDIPC-UHFFFAOYSA-N
MW598.56 g/mol
LogP5.21
Rot. Bonds8

About N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 143471117) has the molecular formula C28H26F4N8O3 and a molecular weight of 598.56 g/mol. Its IUPAC name is N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
PubChem CID143471117
Molecular FormulaC28H26F4N8O3
Molecular Weight598.56 g/mol
Exact Mass598.21
IUPAC NameN'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCCOCC2)n1)c1ccc(Nc2cc(Nc3cccc(O)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C28H26F4N8O3/c29-23-16-34-27(37-25(23)40-7-2-9-43-10-8-40)39-38-26(42)24-6-5-19(15-33-24)36-21-12-17(28(30,31)32)11-20(13-21)35-18-3-1-4-22(41)14-18/h1,3-6,11-16,35-36,41H,2,7-10H2,(H,38,42)(H,34,37,39)
InChIKeyYEIGRBYWHWDIPC-UHFFFAOYSA-N
XLogP5.21
TPSA136.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.56
LogP ≤ 55.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide with MolForge

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Related Compounds

[3-[[5-Fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 22060666
N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)imino-5-(3-hydroxyanilino)pyridine-2-carboxamide
CID 44176885
5-[3-(dimethylamino)-5-hydroxyanilino]-N-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)iminopyridine-2-carboxamide
CID 44176887
(2E)-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)imino-1-[5-(3-hydroxyanilino)-2-pyridinyl]ethanone
CID 44177360
(2E)-1-[5-[3-(dimethylamino)-5-hydroxyanilino]-2-pyridinyl]-2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)iminoethanone
CID 44177362
5-[3-chloro-5-(2-hydroxyphenyl)anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
CID 57945881
3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide
CID 57945937
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-hydroxy-5-(4-methylimidazol-1-yl)anilino]pyridine-2-carbohydrazide
CID 58876701
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[4-(3-hydroxyphenyl)anilino]pyridine-2-carbohydrazide
CID 58876710
3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-N-(3-hydroxyphenyl)benzamide
CID 58876772
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(3-hydroxyphenyl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
CID 58876801
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-hydroxy-5-(3-methylpyrazolidin-1-yl)anilino]pyridine-2-carbohydrazide
CID 58876807

Frequently Asked Questions

What is the IUPAC name of N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 143471117) is N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCCOCC2)n1)c1ccc(Nc2cc(Nc3cccc(O)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is YEIGRBYWHWDIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N8O3/c29-23-16-34-27(37-25(23)40-7-2-9-43-10-8-40)39-38-26(42)24-6-5-19(15-33-24)36-21-12-17(28(30,31)32)11-20(13-21)35-18-3-1-4-22(41)14-18/h1,3-6,11-16,35-36,41H,2,7-10H2,(H,38,42)(H,34,37,39).
What are the key properties of N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 598.56 g/mol, XLogP of 5.21, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-fluoro-4-(1,4-oxazepan-4-yl)pyrimidin-2-yl]-5-[3-(3-hydroxyanilino)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 143471117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).