[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol

C25H27Cl2N7O3 — CID 174339507

IUPAC[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol
SMILESCCOC(O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cn2)CC1
InChIInChI=1S/C25H27Cl2N7O3/c1-2-36-25(35)34-9-7-33(8-10-34)21-6-3-15(12-30-21)23-17-11-16(4-5-20(17)31-32-23)37-24(28)22-18(26)13-29-14-19(22)27/h3-6,11-14,24-25,35H,2,7-10,28H2,1H3,(H,31,32)/t24-,25?/m0/s1
InChIKeyLIHUPPXBVYBYPL-SKCDSABHSA-N
MW544.44 g/mol
LogP3.80
Rot. Bonds8

About [4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol

[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol (PubChem CID 174339507) has the molecular formula C25H27Cl2N7O3 and a molecular weight of 544.44 g/mol. Its IUPAC name is [4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol.

Molecular Properties

Compound Name[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol
PubChem CID174339507
Molecular FormulaC25H27Cl2N7O3
Molecular Weight544.44 g/mol
Exact Mass543.16
IUPAC Name[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol
SMILESCCOC(O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cn2)CC1
InChIInChI=1S/C25H27Cl2N7O3/c1-2-36-25(35)34-9-7-33(8-10-34)21-6-3-15(12-30-21)23-17-11-16(4-5-20(17)31-32-23)37-24(28)22-18(26)13-29-14-19(22)27/h3-6,11-14,24-25,35H,2,7-10,28H2,1H3,(H,31,32)/t24-,25?/m0/s1
InChIKeyLIHUPPXBVYBYPL-SKCDSABHSA-N
XLogP3.80
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.44
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 167156036
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole;dihydrochloride
CID 174222780
[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 171408692
(S)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine
CID 167156024
1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one
CID 174222988
7-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-4,7-diazaspiro[2.5]octane-4-carboxamide
CID 174222829
4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperidine-1-carboxamide
CID 174339067
(S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine
CID 167155774
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indazole
CID 170647464
ethyl 6-[5-[5-[(1R)-1-(3,5-dichloro-2-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 171408748
3-[6-(4,7-diazaspiro[2.5]octan-7-yl)-3-pyridinyl]-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazole
CID 167155919
(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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol?
The IUPAC name of [4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol (CID 174339507) is [4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol.
What is the SMILES notation for [4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol?
The canonical SMILES for [4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol is CCOC(O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cn2)CC1.
What is the InChIKey of [4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol?
The InChIKey is LIHUPPXBVYBYPL-SKCDSABHSA-N. The full InChI is InChI=1S/C25H27Cl2N7O3/c1-2-36-25(35)34-9-7-33(8-10-34)21-6-3-15(12-30-21)23-17-11-16(4-5-20(17)31-32-23)37-24(28)22-18(26)13-29-14-19(22)27/h3-6,11-14,24-25,35H,2,7-10,28H2,1H3,(H,31,32)/t24-,25?/m0/s1.
What are the key properties of [4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol?
[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol has a molecular weight of 544.44 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol is sourced from PubChem (CID 174339507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).