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

C31H35FN6O — CID 91669301

IUPAC5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CN(Cc1ccc3ncccc3c1)CC2
InChIInChI=1S/C31H35FN6O/c1-2-19-14-29(39)24(32)15-23(19)20-6-7-22-27(13-20)36-37-30(22)31-34-26-9-11-38(17-28(26)35-31)16-18-5-8-25-21(12-18)4-3-10-33-25/h3-5,8,10,12,14-15,20,22,27,30,36-37,39H,2,6-7,9,11,13,16-17H2,1H3,(H,34,35)
InChIKeyCLZDMDRKFNHSAI-UHFFFAOYSA-N
MW526.66 g/mol
LogP5.02
Rot. Bonds5

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

5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol (PubChem CID 91669301) has the molecular formula C31H35FN6O and a molecular weight of 526.66 g/mol. Its IUPAC name is 5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol.

Molecular Properties

Compound Name5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol
PubChem CID91669301
Molecular FormulaC31H35FN6O
Molecular Weight526.66 g/mol
Exact Mass526.29
IUPAC Name5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol
SMILESCCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CN(Cc1ccc3ncccc3c1)CC2
InChIInChI=1S/C31H35FN6O/c1-2-19-14-29(39)24(32)15-23(19)20-6-7-22-27(13-20)36-37-30(22)31-34-26-9-11-38(17-28(26)35-31)16-18-5-8-25-21(12-18)4-3-10-33-25/h3-5,8,10,12,14-15,20,22,27,30,36-37,39H,2,6-7,9,11,13,16-17H2,1H3,(H,34,35)
InChIKeyCLZDMDRKFNHSAI-UHFFFAOYSA-N
XLogP5.02
TPSA89.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol?
The IUPAC name of 5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol (CID 91669301) is 5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol.
What is the SMILES notation for 5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol?
The canonical SMILES for 5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol is CCc1cc(O)c(F)cc1C1CCC2C(C1)NNC2c1nc2c([nH]1)CN(Cc1ccc3ncccc3c1)CC2.
What is the InChIKey of 5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol?
The InChIKey is CLZDMDRKFNHSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O/c1-2-19-14-29(39)24(32)15-23(19)20-6-7-22-27(13-20)36-37-30(22)31-34-26-9-11-38(17-28(26)35-31)16-18-5-8-25-21(12-18)4-3-10-33-25/h3-5,8,10,12,14-15,20,22,27,30,36-37,39H,2,6-7,9,11,13,16-17H2,1H3,(H,34,35).
What are the key properties of 5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol?
5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol has a molecular weight of 526.66 g/mol, XLogP of 5.02, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol is sourced from PubChem (CID 91669301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).