6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole

C19H21ClF3N3O — CID 158851914

IUPAC6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole
SMILESCOC(C)(C)CCn1cc2cc(N3CC=CC=C3C(F)(F)F)c(Cl)cc2n1
InChIInChI=1S/C19H21ClF3N3O/c1-18(2,27-3)7-9-25-12-13-10-16(14(20)11-15(13)24-25)26-8-5-4-6-17(26)19(21,22)23/h4-6,10-12H,7-9H2,1-3H3
InChIKeyAWBWCNKHTTVFCL-UHFFFAOYSA-N
MW399.84 g/mol
LogP5.33
Rot. Bonds5

About 6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole

6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole (PubChem CID 158851914) has the molecular formula C19H21ClF3N3O and a molecular weight of 399.84 g/mol. Its IUPAC name is 6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole.

Molecular Properties

Compound Name6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole
PubChem CID158851914
Molecular FormulaC19H21ClF3N3O
Molecular Weight399.84 g/mol
Exact Mass399.13
IUPAC Name6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole
SMILESCOC(C)(C)CCn1cc2cc(N3CC=CC=C3C(F)(F)F)c(Cl)cc2n1
InChIInChI=1S/C19H21ClF3N3O/c1-18(2,27-3)7-9-25-12-13-10-16(14(20)11-15(13)24-25)26-8-5-4-6-17(26)19(21,22)23/h4-6,10-12H,7-9H2,1-3H3
InChIKeyAWBWCNKHTTVFCL-UHFFFAOYSA-N
XLogP5.33
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole?
The IUPAC name of 6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole (CID 158851914) is 6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole.
What is the SMILES notation for 6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole?
The canonical SMILES for 6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole is COC(C)(C)CCn1cc2cc(N3CC=CC=C3C(F)(F)F)c(Cl)cc2n1.
What is the InChIKey of 6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole?
The InChIKey is AWBWCNKHTTVFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O/c1-18(2,27-3)7-9-25-12-13-10-16(14(20)11-15(13)24-25)26-8-5-4-6-17(26)19(21,22)23/h4-6,10-12H,7-9H2,1-3H3.
What are the key properties of 6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole?
6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole has a molecular weight of 399.84 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3-methoxy-3-methylbutyl)-5-[6-(trifluoromethyl)-2H-pyridin-1-yl]indazole is sourced from PubChem (CID 158851914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).