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

C28H28Cl2N4O2 — CID 134593799

IUPACN-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine
SMILESC[C@@H](Oc1ccc2[nH]nc(/C=C/c3cccc(CNC4CCOCC4)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H28Cl2N4O2/c1-18(28-24(29)16-31-17-25(28)30)36-22-6-8-27-23(14-22)26(33-34-27)7-5-19-3-2-4-20(13-19)15-32-21-9-11-35-12-10-21/h2-8,13-14,16-18,21,32H,9-12,15H2,1H3,(H,33,34)/b7-5+/t18-/m1/s1
InChIKeyGLEHFSDTTRBCCU-SUQGKYDKSA-N
MW523.46 g/mol
LogP6.84
Rot. Bonds8

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

N-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine (PubChem CID 134593799) has the molecular formula C28H28Cl2N4O2 and a molecular weight of 523.46 g/mol. Its IUPAC name is N-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine.

Molecular Properties

Compound NameN-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine
PubChem CID134593799
Molecular FormulaC28H28Cl2N4O2
Molecular Weight523.46 g/mol
Exact Mass522.16
IUPAC NameN-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine
SMILESC[C@@H](Oc1ccc2[nH]nc(/C=C/c3cccc(CNC4CCOCC4)c3)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C28H28Cl2N4O2/c1-18(28-24(29)16-31-17-25(28)30)36-22-6-8-27-23(14-22)26(33-34-27)7-5-19-3-2-4-20(13-19)15-32-21-9-11-35-12-10-21/h2-8,13-14,16-18,21,32H,9-12,15H2,1H3,(H,33,34)/b7-5+/t18-/m1/s1
InChIKeyGLEHFSDTTRBCCU-SUQGKYDKSA-N
XLogP6.84
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.46
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine?
The IUPAC name of N-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine (CID 134593799) is N-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine.
What is the SMILES notation for N-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine?
The canonical SMILES for N-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine is C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cccc(CNC4CCOCC4)c3)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of N-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine?
The InChIKey is GLEHFSDTTRBCCU-SUQGKYDKSA-N. The full InChI is InChI=1S/C28H28Cl2N4O2/c1-18(28-24(29)16-31-17-25(28)30)36-22-6-8-27-23(14-22)26(33-34-27)7-5-19-3-2-4-20(13-19)15-32-21-9-11-35-12-10-21/h2-8,13-14,16-18,21,32H,9-12,15H2,1H3,(H,33,34)/b7-5+/t18-/m1/s1.
What are the key properties of N-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine?
N-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine has a molecular weight of 523.46 g/mol, XLogP of 6.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(E)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]ethenyl]phenyl]methyl]oxan-4-amine is sourced from PubChem (CID 134593799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).