2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol

C31H24F4N6O — CID 136983543

IUPAC2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol
SMILESOc1cc(CC(F)(F)F)c(-c2ccc3c(-c4nc5c([nH]4)CN(Cc4cccc6cccnc46)CC5)n[nH]c3c2)cc1F
InChIInChI=1S/C31H24F4N6O/c32-23-13-22(20(12-27(23)42)14-31(33,34)35)18-6-7-21-25(11-18)39-40-29(21)30-37-24-8-10-41(16-26(24)38-30)15-19-4-1-3-17-5-2-9-36-28(17)19/h1-7,9,11-13,42H,8,10,14-16H2,(H,37,38)(H,39,40)
InChIKeyIIAYCWSQSIGSMW-UHFFFAOYSA-N
MW572.57 g/mol
LogP6.68
Rot. Bonds5

About 2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol

2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol (PubChem CID 136983543) has the molecular formula C31H24F4N6O and a molecular weight of 572.57 g/mol. Its IUPAC name is 2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol.

Molecular Properties

Compound Name2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol
PubChem CID136983543
Molecular FormulaC31H24F4N6O
Molecular Weight572.57 g/mol
Exact Mass572.19
IUPAC Name2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol
SMILESOc1cc(CC(F)(F)F)c(-c2ccc3c(-c4nc5c([nH]4)CN(Cc4cccc6cccnc46)CC5)n[nH]c3c2)cc1F
InChIInChI=1S/C31H24F4N6O/c32-23-13-22(20(12-27(23)42)14-31(33,34)35)18-6-7-21-25(11-18)39-40-29(21)30-37-24-8-10-41(16-26(24)38-30)15-19-4-1-3-17-5-2-9-36-28(17)19/h1-7,9,11-13,42H,8,10,14-16H2,(H,37,38)(H,39,40)
InChIKeyIIAYCWSQSIGSMW-UHFFFAOYSA-N
XLogP6.68
TPSA93.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.57
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol?
The IUPAC name of 2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol (CID 136983543) is 2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol.
What is the SMILES notation for 2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol?
The canonical SMILES for 2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol is Oc1cc(CC(F)(F)F)c(-c2ccc3c(-c4nc5c([nH]4)CN(Cc4cccc6cccnc46)CC5)n[nH]c3c2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol?
The InChIKey is IIAYCWSQSIGSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N6O/c32-23-13-22(20(12-27(23)42)14-31(33,34)35)18-6-7-21-25(11-18)39-40-29(21)30-37-24-8-10-41(16-26(24)38-30)15-19-4-1-3-17-5-2-9-36-28(17)19/h1-7,9,11-13,42H,8,10,14-16H2,(H,37,38)(H,39,40).
What are the key properties of 2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol?
2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol has a molecular weight of 572.57 g/mol, XLogP of 6.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]-5-(2,2,2-trifluoroethyl)phenol is sourced from PubChem (CID 136983543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).