[4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol

C18H16F3N3O3 — CID 156517153

IUPAC[4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol
SMILESCC1Cc2oc(C(O)O)c(C(F)(F)F)c2-c2nn(Cc3ccccn3)cc21
InChIInChI=1S/C18H16F3N3O3/c1-9-6-12-13(14(18(19,20)21)16(27-12)17(25)26)15-11(9)8-24(23-15)7-10-4-2-3-5-22-10/h2-5,8-9,17,25-26H,6-7H2,1H3
InChIKeyZMDQRDIOVBKTNX-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.25
Rot. Bonds3

About [4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol

[4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol (PubChem CID 156517153) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is [4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol.

Molecular Properties

Compound Name[4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol
PubChem CID156517153
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name[4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol
SMILESCC1Cc2oc(C(O)O)c(C(F)(F)F)c2-c2nn(Cc3ccccn3)cc21
InChIInChI=1S/C18H16F3N3O3/c1-9-6-12-13(14(18(19,20)21)16(27-12)17(25)26)15-11(9)8-24(23-15)7-10-4-2-3-5-22-10/h2-5,8-9,17,25-26H,6-7H2,1H3
InChIKeyZMDQRDIOVBKTNX-UHFFFAOYSA-N
XLogP3.25
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol?
The IUPAC name of [4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol (CID 156517153) is [4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol.
What is the SMILES notation for [4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol?
The canonical SMILES for [4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol is CC1Cc2oc(C(O)O)c(C(F)(F)F)c2-c2nn(Cc3ccccn3)cc21.
What is the InChIKey of [4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol?
The InChIKey is ZMDQRDIOVBKTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-9-6-12-13(14(18(19,20)21)16(27-12)17(25)26)15-11(9)8-24(23-15)7-10-4-2-3-5-22-10/h2-5,8-9,17,25-26H,6-7H2,1H3.
What are the key properties of [4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol?
[4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol has a molecular weight of 379.34 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-4,5-dihydrofuro[2,3-g]indazol-7-yl]methanediol is sourced from PubChem (CID 156517153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).