3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile

C20H17F5N8O — CID 166810621

IUPAC3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile
SMILES[H]/N=C\C=N/Nc1ccc(C#N)cc1C(=O)N1CCC(F)(F)C1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H17F5N8O/c21-19(22)3-6-33(16(19)11-30-18-28-9-13(10-29-18)20(23,24)25)17(34)14-7-12(8-27)1-2-15(14)32-31-5-4-26/h1-2,4-5,7,9-10,16,26,32H,3,6,11H2,(H,28,29,30)/b26-4-,31-5-
InChIKeyDHIFJTHDGVWDKX-CSPDSTQKSA-N
MW480.40 g/mol
LogP3.38
Rot. Bonds7

About 3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile

3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile (PubChem CID 166810621) has the molecular formula C20H17F5N8O and a molecular weight of 480.40 g/mol. Its IUPAC name is 3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile.

Molecular Properties

Compound Name3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile
PubChem CID166810621
Molecular FormulaC20H17F5N8O
Molecular Weight480.40 g/mol
Exact Mass480.14
IUPAC Name3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile
SMILES[H]/N=C\C=N/Nc1ccc(C#N)cc1C(=O)N1CCC(F)(F)C1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C20H17F5N8O/c21-19(22)3-6-33(16(19)11-30-18-28-9-13(10-29-18)20(23,24)25)17(34)14-7-12(8-27)1-2-15(14)32-31-5-4-26/h1-2,4-5,7,9-10,16,26,32H,3,6,11H2,(H,28,29,30)/b26-4-,31-5-
InChIKeyDHIFJTHDGVWDKX-CSPDSTQKSA-N
XLogP3.38
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile
CID 167042348
[3,3-difluoro-2-[[5-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 166810489
[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 130316474
[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methylphenyl]methanone
CID 167042302
[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[4-fluoro-3-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118865482
[3,4-difluoro-2-(triazol-2-yl)phenyl]-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone
CID 118865524
[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[2-(1,5-dihydrotriazol-2-yl)-3,5-difluorophenyl]methanone
CID 166810636
4-pyrimidin-2-yl-3-[6-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-5-azaspiro[2.4]heptane-5-carbonyl]benzonitrile
CID 78129020
(2-amino-5-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
CID 145018830
[2-(5,6-didehydropyrimidin-2-yl)-5-methylphenyl]-[(2R)-3,3-difluoro-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidin-1-yl]methanone
CID 166810676
(2-amino-4-fluoro-3-methylphenyl)-[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidin-1-yl]methanone
CID 145018823
4-pyrimidin-2-yl-3-[3-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-azabicyclo[3.1.1]heptane-2-carbonyl]benzonitrile
CID 123447321

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile?
The IUPAC name of 3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile (CID 166810621) is 3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile.
What is the SMILES notation for 3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile?
The canonical SMILES for 3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile is [H]/N=C\C=N/Nc1ccc(C#N)cc1C(=O)N1CCC(F)(F)C1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of 3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile?
The InChIKey is DHIFJTHDGVWDKX-CSPDSTQKSA-N. The full InChI is InChI=1S/C20H17F5N8O/c21-19(22)3-6-33(16(19)11-30-18-28-9-13(10-29-18)20(23,24)25)17(34)14-7-12(8-27)1-2-15(14)32-31-5-4-26/h1-2,4-5,7,9-10,16,26,32H,3,6,11H2,(H,28,29,30)/b26-4-,31-5-.
What are the key properties of 3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile?
3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile has a molecular weight of 480.40 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]-4-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzonitrile is sourced from PubChem (CID 166810621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).