3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol

C29H32FN5O2 — CID 171053723

IUPAC3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(CCC5(O)CCC5)CC4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C29H32FN5O2/c1-2-18-16-20(36)4-5-21(18)22-6-7-23-26(25(22)30)33-34-27(23)28-31-17-24(32-28)19-8-13-35(14-9-19)15-12-29(37)10-3-11-29/h4-8,16-17,36-37H,2-3,9-15H2,1H3,(H,31,32)(H,33,34)
InChIKeyCIKPHQRIIWMZEU-UHFFFAOYSA-N
MW501.61 g/mol
LogP5.42
Rot. Bonds7

About 3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol

3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol (PubChem CID 171053723) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol.

Molecular Properties

Compound Name3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
PubChem CID171053723
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol
SMILESCCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(CCC5(O)CCC5)CC4)[nH]3)[nH]nc2c1F
InChIInChI=1S/C29H32FN5O2/c1-2-18-16-20(36)4-5-21(18)22-6-7-23-26(25(22)30)33-34-27(23)28-31-17-24(32-28)19-8-13-35(14-9-19)15-12-29(37)10-3-11-29/h4-8,16-17,36-37H,2-3,9-15H2,1H3,(H,31,32)(H,33,34)
InChIKeyCIKPHQRIIWMZEU-UHFFFAOYSA-N
XLogP5.42
TPSA101.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The IUPAC name of 3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol (CID 171053723) is 3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol.
What is the SMILES notation for 3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The canonical SMILES for 3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol is CCc1cc(O)ccc1-c1ccc2c(-c3ncc(C4=CCN(CCC5(O)CCC5)CC4)[nH]3)[nH]nc2c1F.
What is the InChIKey of 3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
The InChIKey is CIKPHQRIIWMZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-2-18-16-20(36)4-5-21(18)22-6-7-23-26(25(22)30)33-34-27(23)28-31-17-24(32-28)19-8-13-35(14-9-19)15-12-29(37)10-3-11-29/h4-8,16-17,36-37H,2-3,9-15H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol?
3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol has a molecular weight of 501.61 g/mol, XLogP of 5.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[7-fluoro-3-[5-[1-[2-(1-hydroxycyclobutyl)ethyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-imidazol-2-yl]-2H-indazol-6-yl]phenol is sourced from PubChem (CID 171053723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).