(S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine

C23H25N5O3 — CID 167290884

IUPAC(S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine
SMILESCCOc1cc(OC)cc(-c2n[nH]c3ccc(O[C@H](N)c4c(C)cnnc4C)cc23)c1
InChIInChI=1S/C23H25N5O3/c1-5-30-18-9-15(8-17(10-18)29-4)22-19-11-16(6-7-20(19)27-28-22)31-23(24)21-13(2)12-25-26-14(21)3/h6-12,23H,5,24H2,1-4H3,(H,27,28)/t23-/m0/s1
InChIKeyRTXFBTOHALZEQX-QHCPKHFHSA-N
MW419.49 g/mol
LogP4.08
Rot. Bonds7

About (S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine

(S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine (PubChem CID 167290884) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine.

Molecular Properties

Compound Name(S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine
PubChem CID167290884
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name(S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine
SMILESCCOc1cc(OC)cc(-c2n[nH]c3ccc(O[C@H](N)c4c(C)cnnc4C)cc23)c1
InChIInChI=1S/C23H25N5O3/c1-5-30-18-9-15(8-17(10-18)29-4)22-19-11-16(6-7-20(19)27-28-22)31-23(24)21-13(2)12-25-26-14(21)3/h6-12,23H,5,24H2,1-4H3,(H,27,28)/t23-/m0/s1
InChIKeyRTXFBTOHALZEQX-QHCPKHFHSA-N
XLogP4.08
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[5-[(S)-amino-(3,5-dimethylpyridazin-4-yl)methoxy]-1H-indazol-3-yl]-2-[6-(2-hydroxy-2-methylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridine-3-carbonitrile
CID 167156336
5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-3-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole
CID 164565920
3-[5-[(1S)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]-6-methoxy-1H-indazol-3-yl]-5-methoxybenzonitrile
CID 167291099
methyl 6-[5-[5-[1-(3,5-dimethylpyridazin-4-yl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 174222966
ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 167156036
5-ethoxy-1H-indazol-3-amine
CID 21409200
5-methoxy-3-(1H-pyrazol-4-yl)-1H-indazole
CID 136964363
2-(5-ethoxy-1H-indazol-3-yl)-5,6-dimethyl-1H-benzimidazole
CID 135900330
[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol
CID 174339507
3-(5-ethoxy-1H-indazol-3-yl)benzenesulfonamide
CID 71682141
3-[6-(azetidin-1-yl)pyrimidin-4-yl]-5-ethoxy-1H-indazole
CID 165138004
(S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine
CID 167156024

Frequently Asked Questions

What is the IUPAC name of (S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine?
The IUPAC name of (S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine (CID 167290884) is (S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine.
What is the SMILES notation for (S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine?
The canonical SMILES for (S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine is CCOc1cc(OC)cc(-c2n[nH]c3ccc(O[C@H](N)c4c(C)cnnc4C)cc23)c1.
What is the InChIKey of (S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine?
The InChIKey is RTXFBTOHALZEQX-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-5-30-18-9-15(8-17(10-18)29-4)22-19-11-16(6-7-20(19)27-28-22)31-23(24)21-13(2)12-25-26-14(21)3/h6-12,23H,5,24H2,1-4H3,(H,27,28)/t23-/m0/s1.
What are the key properties of (S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine?
(S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine has a molecular weight of 419.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3,5-dimethylpyridazin-4-yl)-[[3-(3-ethoxy-5-methoxyphenyl)-1H-indazol-5-yl]oxy]methanamine is sourced from PubChem (CID 167290884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).