N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine

C27H27Cl2N5O2 — CID 134593849

IUPACN-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine
SMILESC[C@@H](Oc1ccc2[nH]nc(/C=C/c3ccc(CNC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H27Cl2N5O2/c1-17(27-23(28)15-30-16-24(27)29)36-21-5-7-26-22(12-21)25(33-34-26)6-3-18-2-4-20(31-13-18)14-32-19-8-10-35-11-9-19/h2-7,12-13,15-17,19,32H,8-11,14H2,1H3,(H,33,34)/b6-3+/t17-/m1/s1
InChIKeyJFROIOGWRUZSMU-ZNNBYXKUSA-N
MW524.45 g/mol
LogP6.24
Rot. Bonds8

About N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine

N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine (PubChem CID 134593849) has the molecular formula C27H27Cl2N5O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine
PubChem CID134593849
Molecular FormulaC27H27Cl2N5O2
Molecular Weight524.45 g/mol
Exact Mass523.15
IUPAC NameN-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine
SMILESC[C@@H](Oc1ccc2[nH]nc(/C=C/c3ccc(CNC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H27Cl2N5O2/c1-17(27-23(28)15-30-16-24(27)29)36-21-5-7-26-22(12-21)25(33-34-26)6-3-18-2-4-20(31-13-18)14-32-19-8-10-35-11-9-19/h2-7,12-13,15-17,19,32H,8-11,14H2,1H3,(H,33,34)/b6-3+/t17-/m1/s1
InChIKeyJFROIOGWRUZSMU-ZNNBYXKUSA-N
XLogP6.24
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The IUPAC name of N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine (CID 134593849) is N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine is C[C@@H](Oc1ccc2[nH]nc(/C=C/c3ccc(CNC4CCOCC4)nc3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine?
The InChIKey is JFROIOGWRUZSMU-ZNNBYXKUSA-N. The full InChI is InChI=1S/C27H27Cl2N5O2/c1-17(27-23(28)15-30-16-24(27)29)36-21-5-7-26-22(12-21)25(33-34-26)6-3-18-2-4-20(31-13-18)14-32-19-8-10-35-11-9-19/h2-7,12-13,15-17,19,32H,8-11,14H2,1H3,(H,33,34)/b6-3+/t17-/m1/s1.
What are the key properties of N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine?
N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine has a molecular weight of 524.45 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]-2-pyridinyl]methyl]oxan-4-amine is sourced from PubChem (CID 134593849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).