N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

C25H27F4N9O2 — CID 58876862

IUPACN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCC1CCNN1c1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F4N9O2/c1-15-4-5-32-38(15)19-11-16(25(27,28)29)10-18(12-19)33-17-2-3-21(30-13-17)23(39)35-36-24-31-14-20(26)22(34-24)37-6-8-40-9-7-37/h2-3,10-15,32-33H,4-9H2,1H3,(H,35,39)(H,31,34,36)
InChIKeyPPSKNGLESKAPNO-UHFFFAOYSA-N
MW561.54 g/mol
LogP3.47
Rot. Bonds7

About N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58876862) has the molecular formula C25H27F4N9O2 and a molecular weight of 561.54 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
PubChem CID58876862
Molecular FormulaC25H27F4N9O2
Molecular Weight561.54 g/mol
Exact Mass561.22
IUPAC NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESCC1CCNN1c1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H27F4N9O2/c1-15-4-5-32-38(15)19-11-16(25(27,28)29)10-18(12-19)33-17-2-3-21(30-13-17)23(39)35-36-24-31-14-20(26)22(34-24)37-6-8-40-9-7-37/h2-3,10-15,32-33H,4-9H2,1H3,(H,35,39)(H,31,34,36)
InChIKeyPPSKNGLESKAPNO-UHFFFAOYSA-N
XLogP3.47
TPSA119.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.54
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

US8653087, III-382
CID 68036155
US8653087, III-388
CID 68036166
US8653087, III-389
CID 68036167
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CID 90456541
N-(5-(2-(ethylamino)-6-morpholinopyrimidin-4-yl)-6-methylpyridin-3-yl)-3-(trifluoromethyl)benzamide
CID 90456804
Morpholin-4-yl-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone
CID 166631300
US8653087, III-385
CID 68036164
US8653087, III-506
CID 68036321
N-[5-[2-(azetidin-3-ylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90456043
N-(5-(2-(dimethylamino)-6-morpholinopyrimidin-4-yl)-6-methylpyridin-3-yl)-3-(trifluoromethyl)benzamide
CID 117609677
2-(1,1-difluoroethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 117609875
US11319299, Example 321
CID 137377417

Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58876862) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is CC1CCNN1c1cc(Nc2ccc(C(=O)NNc3ncc(F)c(N4CCOCC4)n3)nc2)cc(C(F)(F)F)c1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is PPSKNGLESKAPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N9O2/c1-15-4-5-32-38(15)19-11-16(25(27,28)29)10-18(12-19)33-17-2-3-21(30-13-17)23(39)35-36-24-31-14-20(26)22(34-24)37-6-8-40-9-7-37/h2-3,10-15,32-33H,4-9H2,1H3,(H,35,39)(H,31,34,36).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 561.54 g/mol, XLogP of 3.47, 7 rotatable bonds, 4 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)-5-[3-(5-methylpyrazolidin-1-yl)-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58876862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).