3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride

C31H29ClF3N3O3S — CID 168874121

IUPAC3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride
SMILESCC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3c2cnn3C2CCCCO2)c1Oc1ccc(OC2CNC2)cc1.Cl
InChIInChI=1S/C31H28F3N3O3S.ClH/c1-31(33,34)25-14-18(32)5-10-22(25)30-28(40-20-8-6-19(7-9-20)39-21-15-35-16-21)23-11-12-26-24(29(23)41-30)17-36-37(26)27-4-2-3-13-38-27;/h5-12,14,17,21,27,35H,2-4,13,15-16H2,1H3;1H
InChIKeyHWVHAMKNYIXBNI-UHFFFAOYSA-N
MW616.11 g/mol
LogP8.43
Rot. Bonds7

About 3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride

3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride (PubChem CID 168874121) has the molecular formula C31H29ClF3N3O3S and a molecular weight of 616.11 g/mol. Its IUPAC name is 3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride.

Molecular Properties

Compound Name3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride
PubChem CID168874121
Molecular FormulaC31H29ClF3N3O3S
Molecular Weight616.11 g/mol
Exact Mass615.16
IUPAC Name3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride
SMILESCC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3c2cnn3C2CCCCO2)c1Oc1ccc(OC2CNC2)cc1.Cl
InChIInChI=1S/C31H28F3N3O3S.ClH/c1-31(33,34)25-14-18(32)5-10-22(25)30-28(40-20-8-6-19(7-9-20)39-21-15-35-16-21)23-11-12-26-24(29(23)41-30)17-36-37(26)27-4-2-3-13-38-27;/h5-12,14,17,21,27,35H,2-4,13,15-16H2,1H3;1H
InChIKeyHWVHAMKNYIXBNI-UHFFFAOYSA-N
XLogP8.43
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.11
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylic acid
CID 168874153
methyl 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenoxy]-1-benzothiophene-6-carboxylate
CID 170960101
3-[4-[[2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]-1-(3-fluoropropyl)azetidine;formaldehyde;2,2,2-trifluoroacetaldehyde
CID 170960091
4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 178018729
6-(4-fluorophenyl)-1-(oxan-2-yl)indazole-4-carboxylic acid
CID 162677646
(3R)-3-(4-fluorophenyl)-7-(oxan-2-yl)-3,4-dihydro-2H-pyrazolo[5,4-h][1,4]benzoxazine
CID 142405775
4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
5-[(Z)-1-(2-chloro-5-fluorophenyl)-2-[4-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]but-1-enyl]-1-(oxan-2-yl)indazole
CID 134533781
2-fluoro-6-methoxyphenol;5-methyl-1-(oxan-2-yl)indazol-4-ol
CID 175183046
cis-(1S,3R)-3-[4-methyl-1-(oxan-2-yl)indazol-5-yl]oxycyclohexan-1-amine
CID 69436428
5-(2,6-difluorophenoxy)-2-(oxan-2-yl)pyridazin-3-one
CID 66875398
4-chloro-6-fluoro-5-iodo-1-(oxan-2-yl)indazole
CID 171567702

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride?
The IUPAC name of 3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride (CID 168874121) is 3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride.
What is the SMILES notation for 3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride?
The canonical SMILES for 3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride is CC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3c2cnn3C2CCCCO2)c1Oc1ccc(OC2CNC2)cc1.Cl.
What is the InChIKey of 3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride?
The InChIKey is HWVHAMKNYIXBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O3S.ClH/c1-31(33,34)25-14-18(32)5-10-22(25)30-28(40-20-8-6-19(7-9-20)39-21-15-35-16-21)23-11-12-26-24(29(23)41-30)17-36-37(26)27-4-2-3-13-38-27;/h5-12,14,17,21,27,35H,2-4,13,15-16H2,1H3;1H.
What are the key properties of 3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride?
3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride has a molecular weight of 616.11 g/mol, XLogP of 8.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride is sourced from PubChem (CID 168874121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).