N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide

C24H27FN4O3 — CID 174289231

IUPACN-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide
SMILESNN=C(/C=N/CC1OCC2(CC2)CO1)C(=O)N(c1cc(C#CC2CC2)ccc1F)C1CC1
InChIInChI=1S/C24H27FN4O3/c25-19-8-5-17(4-3-16-1-2-16)11-21(19)29(18-6-7-18)23(30)20(28-26)12-27-13-22-31-14-24(9-10-24)15-32-22/h5,8,11-12,16,18,22H,1-2,6-7,9-10,13-15,26H2/b27-12+,28-20?
InChIKeySJSGEEUYDNMWIC-FOZYQKFJSA-N
MW438.50 g/mol
LogP2.62
Rot. Bonds6

About N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide

N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide (PubChem CID 174289231) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide
PubChem CID174289231
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC NameN-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide
SMILESNN=C(/C=N/CC1OCC2(CC2)CO1)C(=O)N(c1cc(C#CC2CC2)ccc1F)C1CC1
InChIInChI=1S/C24H27FN4O3/c25-19-8-5-17(4-3-16-1-2-16)11-21(19)29(18-6-7-18)23(30)20(28-26)12-27-13-22-31-14-24(9-10-24)15-32-22/h5,8,11-12,16,18,22H,1-2,6-7,9-10,13-15,26H2/b27-12+,28-20?
InChIKeySJSGEEUYDNMWIC-FOZYQKFJSA-N
XLogP2.62
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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

(2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide
CID 170762815
(2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane
CID 170762821
N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide
CID 164857539
N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide
CID 170762740
N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762778
N-[4-(2-cyclopropylethynyl)-2-hydroxyphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 174288827
N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762819
4-[3-(dimethylamino)-4-[2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]ethanehydrazonoyl]phenyl]-2-methylbut-3-yn-2-ol
CID 164857918
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-hydrazinylideneethanimine
CID 164856690
(2Z)-2-[5-(2-cyclopropylethynyl)-3-ethyl-2-pyridinyl]-N-[(4,4-dimethyl-1,3-dioxolan-2-yl)methyl]-2-hydrazinylideneethanimine
CID 164857618
5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline
CID 170762689
(Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-3-(oxan-2-ylmethylimino)prop-1-en-1-amine
CID 164858078

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide?
The IUPAC name of N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide (CID 174289231) is N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide.
What is the SMILES notation for N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide?
The canonical SMILES for N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide is NN=C(/C=N/CC1OCC2(CC2)CO1)C(=O)N(c1cc(C#CC2CC2)ccc1F)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide?
The InChIKey is SJSGEEUYDNMWIC-FOZYQKFJSA-N. The full InChI is InChI=1S/C24H27FN4O3/c25-19-8-5-17(4-3-16-1-2-16)11-21(19)29(18-6-7-18)23(30)20(28-26)12-27-13-22-31-14-24(9-10-24)15-32-22/h5,8,11-12,16,18,22H,1-2,6-7,9-10,13-15,26H2/b27-12+,28-20?.
What are the key properties of N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide?
N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide has a molecular weight of 438.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide is sourced from PubChem (CID 174289231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).