ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate

C25H25Cl2N7O3 — CID 167156036

IUPACethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cn2)CC1
InChIInChI=1S/C25H25Cl2N7O3/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/h3-6,11-14,24H,2,7-10,28H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyBQWXWZWQUUAIFZ-DEOSSOPVSA-N
MW542.43 g/mol
LogP4.64
Rot. Bonds6

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

ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 167156036) has the molecular formula C25H25Cl2N7O3 and a molecular weight of 542.43 g/mol. Its IUPAC name is ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID167156036
Molecular FormulaC25H25Cl2N7O3
Molecular Weight542.43 g/mol
Exact Mass541.14
IUPAC Nameethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cn2)CC1
InChIInChI=1S/C25H25Cl2N7O3/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/h3-6,11-14,24H,2,7-10,28H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyBQWXWZWQUUAIFZ-DEOSSOPVSA-N
XLogP4.64
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol
CID 174339507
[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
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
1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one
CID 174222988
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole;dihydrochloride
CID 174222780
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)-(3,5-dichloro-4-pyridinyl)-[[3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazol-5-yl]oxy]methanamine
CID 167156024
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
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
1-[6-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2,2,2-trifluoroethanone
CID 171408881
8-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one
CID 174223254
(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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 167156036) is ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cn2)CC1.
What is the InChIKey of ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is BQWXWZWQUUAIFZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H25Cl2N7O3/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/h3-6,11-14,24H,2,7-10,28H2,1H3,(H,31,32)/t24-/m0/s1.
What are the key properties of ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 542.43 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 167156036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).