2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole

C29H25F4N3O2S — CID 163409108

IUPAC2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole
SMILESCC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIInChI=1S/C29H25F4N3O2S/c1-29(32,33)24-13-17(31)3-8-21(24)28-26(22-9-10-25-23(14-34-35-25)27(22)39-28)38-19-6-4-18(5-7-19)37-20-15-36(16-20)12-2-11-30/h3-10,13-14,20H,2,11-12,15-16H2,1H3,(H,34,35)
InChIKeyQGTNFUUVOBBVAM-UHFFFAOYSA-N
MW555.60 g/mol
LogP7.91
Rot. Bonds9

About 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole

2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole (PubChem CID 163409108) has the molecular formula C29H25F4N3O2S and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole.

Molecular Properties

Compound Name2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole
PubChem CID163409108
Molecular FormulaC29H25F4N3O2S
Molecular Weight555.60 g/mol
Exact Mass555.16
IUPAC Name2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole
SMILESCC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)cc1
InChIInChI=1S/C29H25F4N3O2S/c1-29(32,33)24-13-17(31)3-8-21(24)28-26(22-9-10-25-23(14-34-35-25)27(22)39-28)38-19-6-4-18(5-7-19)37-20-15-36(16-20)12-2-11-30/h3-10,13-14,20H,2,11-12,15-16H2,1H3,(H,34,35)
InChIKeyQGTNFUUVOBBVAM-UHFFFAOYSA-N
XLogP7.91
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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
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-(azetidin-3-yloxy)phenoxy]-2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-(oxan-2-yl)thieno[2,3-e]indazole;hydrochloride
CID 168874121
(4-fluoro-2,6-dimethylphenyl)-[3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6-methyl-1-benzothiophen-2-yl]methanone
CID 170212816
7-(2,2-difluoroethyl)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 134478286
2,2-difluoro-3-[(6S,8R)-6-[5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
CID 134453558
2,2-difluoro-3-[(8R)-6-[3-fluoro-5-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-pyridinyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
CID 139374331
2,2-difluoro-3-[(6S,8R)-6-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-2-methoxyphenyl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-7-yl]propan-1-ol
CID 138514700
4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenol
CID 139408666
4-[3-(4-fluorophenoxy)azetidin-1-yl]butan-1-ol
CID 161259641
(2S)-3-[(1R,3R)-1-[2,6-difluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenyl]-6-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-fluoro-2-methylpropan-1-ol
CID 121425644

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole?
The IUPAC name of 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole (CID 163409108) is 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole.
What is the SMILES notation for 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole?
The canonical SMILES for 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole is CC(F)(F)c1cc(F)ccc1-c1sc2c(ccc3[nH]ncc32)c1Oc1ccc(OC2CN(CCCF)C2)cc1.
What is the InChIKey of 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole?
The InChIKey is QGTNFUUVOBBVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4N3O2S/c1-29(32,33)24-13-17(31)3-8-21(24)28-26(22-9-10-25-23(14-34-35-25)27(22)39-28)38-19-6-4-18(5-7-19)37-20-15-36(16-20)12-2-11-30/h3-10,13-14,20H,2,11-12,15-16H2,1H3,(H,34,35).
What are the key properties of 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole?
2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole has a molecular weight of 555.60 g/mol, XLogP of 7.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole is sourced from PubChem (CID 163409108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).