5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole

C35H26F9N3O3S — CID 118218805

IUPAC5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCc2nn(Cc3ccncc3)cc2C1
InChIInChI=1S/C35H26F9N3O3S/c36-26-8-10-27(11-9-26)51(48,49)32(15-12-31-23(18-32)20-47(46-31)19-22-13-16-45-17-14-22)24-4-6-25(7-5-24)33(34(39,40)41,35(42,43)44)50-21-28-29(37)2-1-3-30(28)38/h1-11,13-14,16-17,20H,12,15,18-19,21H2
InChIKeyNIOSVXHDARTSHR-UHFFFAOYSA-N
MW739.66 g/mol
LogP8.14
Rot. Bonds9

About 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole

5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole (PubChem CID 118218805) has the molecular formula C35H26F9N3O3S and a molecular weight of 739.66 g/mol. Its IUPAC name is 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole.

Molecular Properties

Compound Name5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole
PubChem CID118218805
Molecular FormulaC35H26F9N3O3S
Molecular Weight739.66 g/mol
Exact Mass739.16
IUPAC Name5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole
SMILESO=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCc2nn(Cc3ccncc3)cc2C1
InChIInChI=1S/C35H26F9N3O3S/c36-26-8-10-27(11-9-26)51(48,49)32(15-12-31-23(18-32)20-47(46-31)19-22-13-16-45-17-14-22)24-4-6-25(7-5-24)33(34(39,40)41,35(42,43)44)50-21-28-29(37)2-1-3-30(28)38/h1-11,13-14,16-17,20H,12,15,18-19,21H2
InChIKeyNIOSVXHDARTSHR-UHFFFAOYSA-N
XLogP8.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.66
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole?
The IUPAC name of 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole (CID 118218805) is 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole.
What is the SMILES notation for 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole?
The canonical SMILES for 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole is O=S(=O)(c1ccc(F)cc1)C1(c2ccc(C(OCc3c(F)cccc3F)(C(F)(F)F)C(F)(F)F)cc2)CCc2nn(Cc3ccncc3)cc2C1.
What is the InChIKey of 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole?
The InChIKey is NIOSVXHDARTSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F9N3O3S/c36-26-8-10-27(11-9-26)51(48,49)32(15-12-31-23(18-32)20-47(46-31)19-22-13-16-45-17-14-22)24-4-6-25(7-5-24)33(34(39,40)41,35(42,43)44)50-21-28-29(37)2-1-3-30(28)38/h1-11,13-14,16-17,20H,12,15,18-19,21H2.
What are the key properties of 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole?
5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole has a molecular weight of 739.66 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5-(4-fluorophenyl)sulfonyl-2-(pyridin-4-ylmethyl)-6,7-dihydro-4H-indazole is sourced from PubChem (CID 118218805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).