2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C32H23F9N4O3S — CID 123233356

IUPAC2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N2CCC(CS(=O)(=O)c3ccc(F)cc3)(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)C2)nc1
InChIInChI=1S/C32H23F9N4O3S/c33-23-8-10-24(11-9-23)49(46,47)19-29(12-13-45(18-29)28-43-15-20(14-42)16-44-28)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)48-17-25-26(34)2-1-3-27(25)35/h1-11,15-16H,12-13,17-19H2
InChIKeyOJGFSYRHCYJIPD-UHFFFAOYSA-N
MW714.61 g/mol
LogP6.92
Rot. Bonds9

About 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 123233356) has the molecular formula C32H23F9N4O3S and a molecular weight of 714.61 g/mol. Its IUPAC name is 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID123233356
Molecular FormulaC32H23F9N4O3S
Molecular Weight714.61 g/mol
Exact Mass714.13
IUPAC Name2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N2CCC(CS(=O)(=O)c3ccc(F)cc3)(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)C2)nc1
InChIInChI=1S/C32H23F9N4O3S/c33-23-8-10-24(11-9-23)49(46,47)19-29(12-13-45(18-29)28-43-15-20(14-42)16-44-28)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)48-17-25-26(34)2-1-3-27(25)35/h1-11,15-16H,12-13,17-19H2
InChIKeyOJGFSYRHCYJIPD-UHFFFAOYSA-N
XLogP6.92
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.61
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 123233356) is 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(N2CCC(CS(=O)(=O)c3ccc(F)cc3)(c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)C2)nc1.
What is the InChIKey of 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is OJGFSYRHCYJIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F9N4O3S/c33-23-8-10-24(11-9-23)49(46,47)19-29(12-13-45(18-29)28-43-15-20(14-42)16-44-28)21-4-6-22(7-5-21)30(31(36,37)38,32(39,40)41)48-17-25-26(34)2-1-3-27(25)35/h1-11,15-16H,12-13,17-19H2.
What are the key properties of 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 714.61 g/mol, XLogP of 6.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-[(4-fluorophenyl)sulfonylmethyl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123233356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).