1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide

C24H27FN4O2 — CID 142836172

IUPAC1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide
SMILESCOc1c(C(C)NC2(C(=O)N(C)C)CC2)ccc2[nH]nc(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C24H27FN4O2/c1-15(26-24(13-14-24)23(30)29(2)3)18-10-12-20-21(22(18)31-4)19(27-28-20)11-7-16-5-8-17(25)9-6-16/h5-12,15,26H,13-14H2,1-4H3,(H,27,28)/b11-7+
InChIKeyCNTUSWKCDGUPHZ-YRNVUSSQSA-N
MW422.50 g/mol
LogP4.15
Rot. Bonds7

About 1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide

1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide (PubChem CID 142836172) has the molecular formula C24H27FN4O2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide
PubChem CID142836172
Molecular FormulaC24H27FN4O2
Molecular Weight422.50 g/mol
Exact Mass422.21
IUPAC Name1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide
SMILESCOc1c(C(C)NC2(C(=O)N(C)C)CC2)ccc2[nH]nc(/C=C/c3ccc(F)cc3)c12
InChIInChI=1S/C24H27FN4O2/c1-15(26-24(13-14-24)23(30)29(2)3)18-10-12-20-21(22(18)31-4)19(27-28-20)11-7-16-5-8-17(25)9-6-16/h5-12,15,26H,13-14H2,1-4H3,(H,27,28)/b11-7+
InChIKeyCNTUSWKCDGUPHZ-YRNVUSSQSA-N
XLogP4.15
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide?
The IUPAC name of 1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide (CID 142836172) is 1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for 1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide is COc1c(C(C)NC2(C(=O)N(C)C)CC2)ccc2[nH]nc(/C=C/c3ccc(F)cc3)c12.
What is the InChIKey of 1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide?
The InChIKey is CNTUSWKCDGUPHZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H27FN4O2/c1-15(26-24(13-14-24)23(30)29(2)3)18-10-12-20-21(22(18)31-4)19(27-28-20)11-7-16-5-8-17(25)9-6-16/h5-12,15,26H,13-14H2,1-4H3,(H,27,28)/b11-7+.
What are the key properties of 1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide?
1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide has a molecular weight of 422.50 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-1H-indazol-5-yl]ethylamino]-N,N-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 142836172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).