5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole

C29H26Cl2FN5O — CID 158951090

IUPAC5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole
SMILES[C-]#[N+]c1cc(CN2CCCCC2)c(F)cc1/C=C/c1n[nH]c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12
InChIInChI=1S/C29H26Cl2FN5O/c1-18(29-23(30)15-34-16-24(29)31)38-21-7-9-27-22(14-21)26(35-36-27)8-6-19-12-25(32)20(13-28(19)33-2)17-37-10-4-3-5-11-37/h6-9,12-16,18H,3-5,10-11,17H2,1H3,(H,35,36)/b8-6+
InChIKeyAHBMQJMSWBGFNQ-SOFGYWHQSA-N
MW550.47 g/mol
LogP8.25
Rot. Bonds7

About 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole

5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole (PubChem CID 158951090) has the molecular formula C29H26Cl2FN5O and a molecular weight of 550.47 g/mol. Its IUPAC name is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole.

Molecular Properties

Compound Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole
PubChem CID158951090
Molecular FormulaC29H26Cl2FN5O
Molecular Weight550.47 g/mol
Exact Mass549.15
IUPAC Name5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole
SMILES[C-]#[N+]c1cc(CN2CCCCC2)c(F)cc1/C=C/c1n[nH]c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12
InChIInChI=1S/C29H26Cl2FN5O/c1-18(29-23(30)15-34-16-24(29)31)38-21-7-9-27-22(14-21)26(35-36-27)8-6-19-12-25(32)20(13-28(19)33-2)17-37-10-4-3-5-11-37/h6-9,12-16,18H,3-5,10-11,17H2,1H3,(H,35,36)/b8-6+
InChIKeyAHBMQJMSWBGFNQ-SOFGYWHQSA-N
XLogP8.25
TPSA58.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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5-{5-[(2S)-2-amino-3-(3-chloro-4-fluorophenyl)propoxy]pyridin-3-yl}-3-methyl-1H-indazole
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US9675697, Cpd. No. 33
CID 90388367
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(1H-indol-2-yl)-1H-indazole
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5-[(3,5-difluorophenyl)methoxy]-3-[(E)-2-pyridin-2-ylethenyl]-1H-indazole
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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole?
The IUPAC name of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole (CID 158951090) is 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole.
What is the SMILES notation for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole?
The canonical SMILES for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole is [C-]#[N+]c1cc(CN2CCCCC2)c(F)cc1/C=C/c1n[nH]c2ccc(OC(C)c3c(Cl)cncc3Cl)cc12.
What is the InChIKey of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole?
The InChIKey is AHBMQJMSWBGFNQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C29H26Cl2FN5O/c1-18(29-23(30)15-34-16-24(29)31)38-21-7-9-27-22(14-21)26(35-36-27)8-6-19-12-25(32)20(13-28(19)33-2)17-37-10-4-3-5-11-37/h6-9,12-16,18H,3-5,10-11,17H2,1H3,(H,35,36)/b8-6+.
What are the key properties of 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole?
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole has a molecular weight of 550.47 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(E)-2-[5-fluoro-2-isocyano-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-1H-indazole is sourced from PubChem (CID 158951090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).