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

C28H26ClF2N5O2 — CID 58243654

IUPAC5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole
SMILESCCn1c(-c2ccc3nn(Cc4ccc(OC)cc4)cc3c2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C28H26ClF2N5O2/c1-5-36-26(32-33-27(36)28(2,3)38-25-22(30)13-20(29)14-23(25)31)18-8-11-24-19(12-18)16-35(34-24)15-17-6-9-21(37-4)10-7-17/h6-14,16H,5,15H2,1-4H3
InChIKeySEBZWHQDAZTGLO-UHFFFAOYSA-N
MW538.00 g/mol
LogP6.62
Rot. Bonds8

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

5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole (PubChem CID 58243654) has the molecular formula C28H26ClF2N5O2 and a molecular weight of 538.00 g/mol. Its IUPAC name is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-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-ethyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole
PubChem CID58243654
Molecular FormulaC28H26ClF2N5O2
Molecular Weight538.00 g/mol
Exact Mass537.17
IUPAC Name5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole
SMILESCCn1c(-c2ccc3nn(Cc4ccc(OC)cc4)cc3c2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C28H26ClF2N5O2/c1-5-36-26(32-33-27(36)28(2,3)38-25-22(30)13-20(29)14-23(25)31)18-8-11-24-19(12-18)16-35(34-24)15-17-6-9-21(37-4)10-7-17/h6-14,16H,5,15H2,1-4H3
InChIKeySEBZWHQDAZTGLO-UHFFFAOYSA-N
XLogP6.62
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 56.62
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-ethyl-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-ethyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole (CID 58243654) is 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-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-ethyl-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-ethyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole is CCn1c(-c2ccc3nn(Cc4ccc(OC)cc4)cc3c2)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole?
The InChIKey is SEBZWHQDAZTGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N5O2/c1-5-36-26(32-33-27(36)28(2,3)38-25-22(30)13-20(29)14-23(25)31)18-8-11-24-19(12-18)16-35(34-24)15-17-6-9-21(37-4)10-7-17/h6-14,16H,5,15H2,1-4H3.
What are the key properties of 5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole?
5-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-ethyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole has a molecular weight of 538.00 g/mol, XLogP of 6.62, 8 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-ethyl-1,2,4-triazol-3-yl]-2-[(4-methoxyphenyl)methyl]indazole is sourced from PubChem (CID 58243654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).