2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide

C23H28FN5O — CID 135254261

IUPAC2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide
SMILESC=N/C(=C\c1cc(-c2cnn(C)c2)ccc1C)NC(=O)C1CC2(C1)CN(CCF)C2
InChIInChI=1S/C23H28FN5O/c1-16-4-5-17(20-12-26-28(3)13-20)8-18(16)9-21(25-2)27-22(30)19-10-23(11-19)14-29(15-23)7-6-24/h4-5,8-9,12-13,19H,2,6-7,10-11,14-15H2,1,3H3,(H,27,30)/b21-9+
InChIKeyYDOOPTAYTKTNMY-ZVBGSRNCSA-N
MW409.51 g/mol
LogP3.19
Rot. Bonds7

About 2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide

2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 135254261) has the molecular formula C23H28FN5O and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound Name2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide
PubChem CID135254261
Molecular FormulaC23H28FN5O
Molecular Weight409.51 g/mol
Exact Mass409.23
IUPAC Name2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide
SMILESC=N/C(=C\c1cc(-c2cnn(C)c2)ccc1C)NC(=O)C1CC2(C1)CN(CCF)C2
InChIInChI=1S/C23H28FN5O/c1-16-4-5-17(20-12-26-28(3)13-20)8-18(16)9-21(25-2)27-22(30)19-10-23(11-19)14-29(15-23)7-6-24/h4-5,8-9,12-13,19H,2,6-7,10-11,14-15H2,1,3H3,(H,27,30)/b21-9+
InChIKeyYDOOPTAYTKTNMY-ZVBGSRNCSA-N
XLogP3.19
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of 2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide (CID 135254261) is 2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for 2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for 2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide is C=N/C(=C\c1cc(-c2cnn(C)c2)ccc1C)NC(=O)C1CC2(C1)CN(CCF)C2.
What is the InChIKey of 2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide?
The InChIKey is YDOOPTAYTKTNMY-ZVBGSRNCSA-N. The full InChI is InChI=1S/C23H28FN5O/c1-16-4-5-17(20-12-26-28(3)13-20)8-18(16)9-21(25-2)27-22(30)19-10-23(11-19)14-29(15-23)7-6-24/h4-5,8-9,12-13,19H,2,6-7,10-11,14-15H2,1,3H3,(H,27,30)/b21-9+.
What are the key properties of 2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide?
2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroethyl)-N-[(Z)-1-(methylideneamino)-2-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]ethenyl]-2-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 135254261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).