(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine

C27H27Cl2N5O3 — CID 167290800

IUPAC(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine
SMILESCCN1CCC2(CC1)OCc1cc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)ccc1O2
InChIInChI=1S/C27H27Cl2N5O3/c1-2-34-9-7-27(8-10-34)35-15-17-11-16(3-6-23(17)37-27)25-19-12-18(4-5-22(19)32-33-25)36-26(30)24-20(28)13-31-14-21(24)29/h3-6,11-14,26H,2,7-10,15,30H2,1H3,(H,32,33)/t26-/m0/s1
InChIKeyJAKWGJOXAKJXLV-SANMLTNESA-N
MW540.45 g/mol
LogP5.69
Rot. Bonds5

About (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine

(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine (PubChem CID 167290800) has the molecular formula C27H27Cl2N5O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine.

Molecular Properties

Compound Name(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine
PubChem CID167290800
Molecular FormulaC27H27Cl2N5O3
Molecular Weight540.45 g/mol
Exact Mass539.15
IUPAC Name(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine
SMILESCCN1CCC2(CC1)OCc1cc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)ccc1O2
InChIInChI=1S/C27H27Cl2N5O3/c1-2-34-9-7-27(8-10-34)35-15-17-11-16(3-6-23(17)37-27)25-19-12-18(4-5-22(19)32-33-25)36-26(30)24-20(28)13-31-14-21(24)29/h3-6,11-14,26H,2,7-10,15,30H2,1H3,(H,32,33)/t26-/m0/s1
InChIKeyJAKWGJOXAKJXLV-SANMLTNESA-N
XLogP5.69
TPSA98.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine with MolForge

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Related Compounds

6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 167291047
(S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine
CID 167156024
(S)-(3,5-dichloro-4-pyridinyl)-[[3-[2-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy]methanamine
CID 174338947
ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 167156036
(S)-(3,5-dichloro-4-pyridinyl)-[[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]methanamine
CID 174339032
[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol
CID 174339507
8-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 174338970
(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine
CID 167291083
(S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine
CID 167155774
4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperidine-1-carboxamide
CID 174339067
[7-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 167290796
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole
CID 170647467

Frequently Asked Questions

What is the IUPAC name of (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine?
The IUPAC name of (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine (CID 167290800) is (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine.
What is the SMILES notation for (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine?
The canonical SMILES for (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine is CCN1CCC2(CC1)OCc1cc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)ccc1O2.
What is the InChIKey of (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine?
The InChIKey is JAKWGJOXAKJXLV-SANMLTNESA-N. The full InChI is InChI=1S/C27H27Cl2N5O3/c1-2-34-9-7-27(8-10-34)35-15-17-11-16(3-6-23(17)37-27)25-19-12-18(4-5-22(19)32-33-25)36-26(30)24-20(28)13-31-14-21(24)29/h3-6,11-14,26H,2,7-10,15,30H2,1H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine?
(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine has a molecular weight of 540.45 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine is sourced from PubChem (CID 167290800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).