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

C31H27FN6O — CID 136983542

IUPAC5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(Cc3cccc5cccnc35)CC4)n[nH]c2c1
InChIInChI=1S/C31H27FN6O/c1-2-18-14-28(39)24(32)15-23(18)20-8-9-22-26(13-20)36-37-30(22)31-34-25-10-12-38(17-27(25)35-31)16-21-6-3-5-19-7-4-11-33-29(19)21/h3-9,11,13-15,39H,2,10,12,16-17H2,1H3,(H,34,35)(H,36,37)
InChIKeyYEBABJSLWFZLOR-UHFFFAOYSA-N
MW518.60 g/mol
LogP6.13
Rot. Bonds5

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

5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol (PubChem CID 136983542) has the molecular formula C31H27FN6O and a molecular weight of 518.60 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol.

Molecular Properties

Compound Name5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
PubChem CID136983542
Molecular FormulaC31H27FN6O
Molecular Weight518.60 g/mol
Exact Mass518.22
IUPAC Name5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol
SMILESCCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(Cc3cccc5cccnc35)CC4)n[nH]c2c1
InChIInChI=1S/C31H27FN6O/c1-2-18-14-28(39)24(32)15-23(18)20-8-9-22-26(13-20)36-37-30(22)31-34-25-10-12-38(17-27(25)35-31)16-21-6-3-5-19-7-4-11-33-29(19)21/h3-9,11,13-15,39H,2,10,12,16-17H2,1H3,(H,34,35)(H,36,37)
InChIKeyYEBABJSLWFZLOR-UHFFFAOYSA-N
XLogP6.13
TPSA93.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?
The IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol (CID 136983542) is 5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol.
What is the SMILES notation for 5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?
The canonical SMILES for 5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol is CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(Cc3cccc5cccnc35)CC4)n[nH]c2c1.
What is the InChIKey of 5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?
The InChIKey is YEBABJSLWFZLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN6O/c1-2-18-14-28(39)24(32)15-23(18)20-8-9-22-26(13-20)36-37-30(22)31-34-25-10-12-38(17-27(25)35-31)16-21-6-3-5-19-7-4-11-33-29(19)21/h3-9,11,13-15,39H,2,10,12,16-17H2,1H3,(H,34,35)(H,36,37).
What are the key properties of 5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol?
5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol has a molecular weight of 518.60 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-4-[3-[5-(quinolin-8-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-1H-indazol-6-yl]phenol is sourced from PubChem (CID 136983542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).