5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole

C30H31ClFN3O2 — CID 157403650

IUPAC5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole
SMILESCc1cccc(Cl)c1C(C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CCC4CCOCC4)nc3)c2c1
InChIInChI=1S/C30H31ClFN3O2/c1-19-4-3-5-26(31)30(19)20(2)37-24-10-11-28-25(16-24)29(35-34-28)17-27(32)22-7-9-23(33-18-22)8-6-21-12-14-36-15-13-21/h3-5,7,9-11,16-18,20-21H,6,8,12-15H2,1-2H3,(H,34,35)/b27-17-
InChIKeyDPNNNYWIYHTVKN-PKAZHMFMSA-N
MW520.05 g/mol
LogP7.89
Rot. Bonds8

About 5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole

5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole (PubChem CID 157403650) has the molecular formula C30H31ClFN3O2 and a molecular weight of 520.05 g/mol. Its IUPAC name is 5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole.

Molecular Properties

Compound Name5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole
PubChem CID157403650
Molecular FormulaC30H31ClFN3O2
Molecular Weight520.05 g/mol
Exact Mass519.21
IUPAC Name5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole
SMILESCc1cccc(Cl)c1C(C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CCC4CCOCC4)nc3)c2c1
InChIInChI=1S/C30H31ClFN3O2/c1-19-4-3-5-26(31)30(19)20(2)37-24-10-11-28-25(16-24)29(35-34-28)17-27(32)22-7-9-23(33-18-22)8-6-21-12-14-36-15-13-21/h3-5,7,9-11,16-18,20-21H,6,8,12-15H2,1-2H3,(H,34,35)/b27-17-
InChIKeyDPNNNYWIYHTVKN-PKAZHMFMSA-N
XLogP7.89
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-[(Z)-2-[5-[(1R)-1-(3-chloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
CID 134593603
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxolan-3-yloxy)-3-pyridinyl]ethenyl]-2H-indazole
CID 155420714
5-[(Z)-2-[5-[(1R)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-N-piperidin-4-ylpyridin-2-amine
CID 135298107
2-[4-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid
CID 134593609
[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]-piperazin-1-ylmethanone
CID 155040698
1-[[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2H-indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]imino]-4-methyl-1,4-thiazinane 1-oxide
CID 156578136
N-[[5-[(Z)-2-[5-[(1S)-1-(3-chloro-5-methyl-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methyl]oxan-4-amine
CID 135298205
[5-[(Z)-2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-1-fluoroethenyl]-2-pyridinyl]methanamine
CID 135298161
tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate
CID 135300989
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-(oxan-4-yloxy)-3-pyridinyl]ethenyl]-1-(oxan-2-yl)indazole
CID 135298168
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
[5-[(Z)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-fluoroethenyl]-2-pyridinyl]methanamine
CID 135298146

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole?
The IUPAC name of 5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole (CID 157403650) is 5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole.
What is the SMILES notation for 5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole?
The canonical SMILES for 5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole is Cc1cccc(Cl)c1C(C)Oc1ccc2n[nH]c(/C=C(\F)c3ccc(CCC4CCOCC4)nc3)c2c1.
What is the InChIKey of 5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole?
The InChIKey is DPNNNYWIYHTVKN-PKAZHMFMSA-N. The full InChI is InChI=1S/C30H31ClFN3O2/c1-19-4-3-5-26(31)30(19)20(2)37-24-10-11-28-25(16-24)29(35-34-28)17-27(32)22-7-9-23(33-18-22)8-6-21-12-14-36-15-13-21/h3-5,7,9-11,16-18,20-21H,6,8,12-15H2,1-2H3,(H,34,35)/b27-17-.
What are the key properties of 5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole?
5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole has a molecular weight of 520.05 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloro-6-methylphenyl)ethoxy]-3-[(Z)-2-fluoro-2-[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]ethenyl]-2H-indazole is sourced from PubChem (CID 157403650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).