N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide

C24H29F2N5O2 — CID 146578935

IUPACN-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide
SMILESCCC#C/C=N\N(C)c1cc(C)ccc1C(=O)N(CC)C(C)COc1cnc(C(F)F)cn1
InChIInChI=1S/C24H29F2N5O2/c1-6-8-9-12-29-30(5)21-13-17(3)10-11-19(21)24(32)31(7-2)18(4)16-33-22-15-27-20(14-28-22)23(25)26/h10-15,18,23H,6-7,16H2,1-5H3/b29-12-
InChIKeyZEIJZZXGBVNZGD-ULPWCQAASA-N
MW457.53 g/mol
LogP4.49
Rot. Bonds9

About N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide

N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide (PubChem CID 146578935) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide.

Molecular Properties

Compound NameN-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide
PubChem CID146578935
Molecular FormulaC24H29F2N5O2
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC NameN-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide
SMILESCCC#C/C=N\N(C)c1cc(C)ccc1C(=O)N(CC)C(C)COc1cnc(C(F)F)cn1
InChIInChI=1S/C24H29F2N5O2/c1-6-8-9-12-29-30(5)21-13-17(3)10-11-19(21)24(32)31(7-2)18(4)16-33-22-15-27-20(14-28-22)23(25)26/h10-15,18,23H,6-7,16H2,1-5H3/b29-12-
InChIKeyZEIJZZXGBVNZGD-ULPWCQAASA-N
XLogP4.49
TPSA70.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[(2S)-1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide
CID 146577518
N-ethyl-2-fluoro-6-[methyl-[(Z)-pent-2-ynylideneamino]amino]-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 145383215
N-ethyl-2-fluoro-3-methyl-6-[methyl-[(Z)-pent-2-ynylideneamino]amino]-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 145383230
N-ethyl-3,4-difluoro-N-[1-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide
CID 145383276
N-ethyl-5-methyl-2-[methyl-[(Z)-oct-3-en-5-yn-3-yl]amino]-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide
CID 145383346
N-ethyl-4-fluoro-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 157137244
N-[(2S)-1-[[5-(1,1-difluoropropyl)-3-fluoro-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-5-methyl-2-[methyl-[(Z)-[(E)-3-methylpent-2-enylidene]amino]amino]benzamide;ethane
CID 145383245
N-ethyl-4,5-difluoro-2-(triazol-2-yl)-N-[1-[5-(trifluoromethyl)pyrazin-2-yl]oxypropan-2-yl]benzamide
CID 146578001
1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate
CID 146577971
N-ethyl-N-[(2S)-1-(methoxymethoxy)propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 90069302
N-ethyl-2-fluoro-4-methyl-N-propan-2-ylbenzamide
CID 79776951
N-ethyl-5-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577208

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide?
The IUPAC name of N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide (CID 146578935) is N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide.
What is the SMILES notation for N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide?
The canonical SMILES for N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide is CCC#C/C=N\N(C)c1cc(C)ccc1C(=O)N(CC)C(C)COc1cnc(C(F)F)cn1.
What is the InChIKey of N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide?
The InChIKey is ZEIJZZXGBVNZGD-ULPWCQAASA-N. The full InChI is InChI=1S/C24H29F2N5O2/c1-6-8-9-12-29-30(5)21-13-17(3)10-11-19(21)24(32)31(7-2)18(4)16-33-22-15-27-20(14-28-22)23(25)26/h10-15,18,23H,6-7,16H2,1-5H3/b29-12-.
What are the key properties of N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide?
N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide has a molecular weight of 457.53 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(difluoromethyl)pyrazin-2-yl]oxypropan-2-yl]-N-ethyl-4-methyl-2-[methyl-[(Z)-pent-2-ynylideneamino]amino]benzamide is sourced from PubChem (CID 146578935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).