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

C25H26F4N8O2 — CID 58877105

IUPACN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(N3CCCC3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H26F4N8O2/c26-20-15-31-24(33-22(20)37-7-9-39-10-8-37)35-34-23(38)21-4-3-17(14-30-21)32-18-11-16(25(27,28)29)12-19(13-18)36-5-1-2-6-36/h3-4,11-15,32H,1-2,5-10H2,(H,34,38)(H,31,33,35)
InChIKeyMDRQZJYLCQEYME-UHFFFAOYSA-N
MW546.53 g/mol
LogP3.97
Rot. Bonds7

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

N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (PubChem CID 58877105) has the molecular formula C25H26F4N8O2 and a molecular weight of 546.53 g/mol. Its IUPAC name is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
PubChem CID58877105
Molecular FormulaC25H26F4N8O2
Molecular Weight546.53 g/mol
Exact Mass546.21
IUPAC NameN'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(N3CCCC3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H26F4N8O2/c26-20-15-31-24(33-22(20)37-7-9-39-10-8-37)35-34-23(38)21-4-3-17(14-30-21)32-18-11-16(25(27,28)29)12-19(13-18)36-5-1-2-6-36/h3-4,11-15,32H,1-2,5-10H2,(H,34,38)(H,31,33,35)
InChIKeyMDRQZJYLCQEYME-UHFFFAOYSA-N
XLogP3.97
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.53
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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
3-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]benzamide
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
1-[3-[7-[4-(Morpholine-4-carbonyl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68169989
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
3-[[5-Fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide
CID 163212189

Frequently Asked Questions

What is the IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The IUPAC name of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide (CID 58877105) is N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-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-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The canonical SMILES for N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is O=C(NNc1ncc(F)c(N2CCOCC2)n1)c1ccc(Nc2cc(N3CCCC3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
The InChIKey is MDRQZJYLCQEYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N8O2/c26-20-15-31-24(33-22(20)37-7-9-39-10-8-37)35-34-23(38)21-4-3-17(14-30-21)32-18-11-16(25(27,28)29)12-19(13-18)36-5-1-2-6-36/h3-4,11-15,32H,1-2,5-10H2,(H,34,38)(H,31,33,35).
What are the key properties of N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide?
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-[3-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide has a molecular weight of 546.53 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 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-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58877105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).