1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one

C26H26Cl2N6O2 — CID 167155978

IUPAC1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cn2)CC1
InChIInChI=1S/C26H26Cl2N6O2/c1-3-24(35)34-10-8-33(9-11-34)23-7-4-17(13-30-23)26-19-12-18(5-6-22(19)31-32-26)36-16(2)25-20(27)14-29-15-21(25)28/h4-7,12-16H,3,8-11H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyGLZNCFDNVKZJNN-MRXNPFEDSA-N
MW525.44 g/mol
LogP5.53
Rot. Bonds6

About 1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one

1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 167155978) has the molecular formula C26H26Cl2N6O2 and a molecular weight of 525.44 g/mol. Its IUPAC name is 1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID167155978
Molecular FormulaC26H26Cl2N6O2
Molecular Weight525.44 g/mol
Exact Mass524.15
IUPAC Name1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cn2)CC1
InChIInChI=1S/C26H26Cl2N6O2/c1-3-24(35)34-10-8-33(9-11-34)23-7-4-17(13-30-23)26-19-12-18(5-6-22(19)31-32-26)36-16(2)25-20(27)14-29-15-21(25)28/h4-7,12-16H,3,8-11H2,1-2H3,(H,31,32)/t16-/m1/s1
InChIKeyGLZNCFDNVKZJNN-MRXNPFEDSA-N
XLogP5.53
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.44
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 167155978) is 1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2ccc(-c3n[nH]c4ccc(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cn2)CC1.
What is the InChIKey of 1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is GLZNCFDNVKZJNN-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26Cl2N6O2/c1-3-24(35)34-10-8-33(9-11-34)23-7-4-17(13-30-23)26-19-12-18(5-6-22(19)31-32-26)36-16(2)25-20(27)14-29-15-21(25)28/h4-7,12-16H,3,8-11H2,1-2H3,(H,31,32)/t16-/m1/s1.
What are the key properties of 1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one?
1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 525.44 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 167155978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).