5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole

C27H24ClF2N5O2 — CID 58243906

IUPAC5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole
SMILESCOc1ccc(Cn2cc3cc(-c4nnc(C(C)(C)Oc5c(F)cc(Cl)cc5F)n4C)ccc3n2)cc1
InChIInChI=1S/C27H24ClF2N5O2/c1-27(2,37-24-21(29)12-19(28)13-22(24)30)26-32-31-25(34(26)3)17-7-10-23-18(11-17)15-35(33-23)14-16-5-8-20(36-4)9-6-16/h5-13,15H,14H2,1-4H3
InChIKeyXRGSDCZKPYALCK-UHFFFAOYSA-N
MW523.97 g/mol
LogP6.13
Rot. Bonds7

About 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole

5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole (PubChem CID 58243906) has the molecular formula C27H24ClF2N5O2 and a molecular weight of 523.97 g/mol. Its IUPAC name is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole.

Molecular Properties

Compound Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole
PubChem CID58243906
Molecular FormulaC27H24ClF2N5O2
Molecular Weight523.97 g/mol
Exact Mass523.16
IUPAC Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole
SMILESCOc1ccc(Cn2cc3cc(-c4nnc(C(C)(C)Oc5c(F)cc(Cl)cc5F)n4C)ccc3n2)cc1
InChIInChI=1S/C27H24ClF2N5O2/c1-27(2,37-24-21(29)12-19(28)13-22(24)30)26-32-31-25(34(26)3)17-7-10-23-18(11-17)15-35(33-23)14-16-5-8-20(36-4)9-6-16/h5-13,15H,14H2,1-4H3
InChIKeyXRGSDCZKPYALCK-UHFFFAOYSA-N
XLogP6.13
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.97
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole?
The IUPAC name of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole (CID 58243906) is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole.
What is the SMILES notation for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole?
The canonical SMILES for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole is COc1ccc(Cn2cc3cc(-c4nnc(C(C)(C)Oc5c(F)cc(Cl)cc5F)n4C)ccc3n2)cc1.
What is the InChIKey of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole?
The InChIKey is XRGSDCZKPYALCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N5O2/c1-27(2,37-24-21(29)12-19(28)13-22(24)30)26-32-31-25(34(26)3)17-7-10-23-18(11-17)15-35(33-23)14-16-5-8-20(36-4)9-6-16/h5-13,15H,14H2,1-4H3.
What are the key properties of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole?
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole has a molecular weight of 523.97 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole is sourced from PubChem (CID 58243906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).