methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate

C25H24Cl2N6O3 — CID 171408795

IUPACmethyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cn2)CC1
InChIInChI=1S/C25H24Cl2N6O3/c1-15(23-19(26)13-28-14-20(23)27)36-17-4-5-21-18(11-17)24(31-30-21)16-3-6-22(29-12-16)32-7-9-33(10-8-32)25(34)35-2/h3-6,11-15H,7-10H2,1-2H3,(H,30,31)/t15-/m1/s1
InChIKeyGTLFWDMXPJVDIB-OAHLLOKOSA-N
MW527.41 g/mol
LogP5.36
Rot. Bonds5

About methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate

methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 171408795) has the molecular formula C25H24Cl2N6O3 and a molecular weight of 527.41 g/mol. Its IUPAC name is methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID171408795
Molecular FormulaC25H24Cl2N6O3
Molecular Weight527.41 g/mol
Exact Mass526.13
IUPAC Namemethyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cn2)CC1
InChIInChI=1S/C25H24Cl2N6O3/c1-15(23-19(26)13-28-14-20(23)27)36-17-4-5-21-18(11-17)24(31-30-21)16-3-6-22(29-12-16)32-7-9-33(10-8-32)25(34)35-2/h3-6,11-15H,7-10H2,1-2H3,(H,30,31)/t15-/m1/s1
InChIKeyGTLFWDMXPJVDIB-OAHLLOKOSA-N
XLogP5.36
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 171408795) is methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cn2)CC1.
What is the InChIKey of methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is GTLFWDMXPJVDIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24Cl2N6O3/c1-15(23-19(26)13-28-14-20(23)27)36-17-4-5-21-18(11-17)24(31-30-21)16-3-6-22(29-12-16)32-7-9-33(10-8-32)25(34)35-2/h3-6,11-15H,7-10H2,1-2H3,(H,30,31)/t15-/m1/s1.
What are the key properties of methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate?
methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 527.41 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 171408795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).