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

C31H21F9N4O3S — CID 118217613

IUPAC2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)nc1
InChIInChI=1S/C31H21F9N4O3S/c32-22-8-10-23(11-9-22)48(45,46)28(12-13-44(18-28)27-42-15-19(14-41)16-43-27)20-4-6-21(7-5-20)29(30(35,36)37,31(38,39)40)47-17-24-25(33)2-1-3-26(24)34/h1-11,15-16H,12-13,17-18H2/t28-/m0/s1
InChIKeyBGIMWUINTMBXKQ-NDEPHWFRSA-N
MW700.58 g/mol
LogP6.88
Rot. Bonds8

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

2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 118217613) has the molecular formula C31H21F9N4O3S and a molecular weight of 700.58 g/mol. Its IUPAC name is 2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID118217613
Molecular FormulaC31H21F9N4O3S
Molecular Weight700.58 g/mol
Exact Mass700.12
IUPAC Name2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)nc1
InChIInChI=1S/C31H21F9N4O3S/c32-22-8-10-23(11-9-22)48(45,46)28(12-13-44(18-28)27-42-15-19(14-41)16-43-27)20-4-6-21(7-5-20)29(30(35,36)37,31(38,39)40)47-17-24-25(33)2-1-3-26(24)34/h1-11,15-16H,12-13,17-18H2/t28-/m0/s1
InChIKeyBGIMWUINTMBXKQ-NDEPHWFRSA-N
XLogP6.88
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.58
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 118217613) is 2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1cnc(N2CC[C@](c3ccc(C(OCc4c(F)cccc4F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)nc1.
What is the InChIKey of 2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is BGIMWUINTMBXKQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H21F9N4O3S/c32-22-8-10-23(11-9-22)48(45,46)28(12-13-44(18-28)27-42-15-19(14-41)16-43-27)20-4-6-21(7-5-20)29(30(35,36)37,31(38,39)40)47-17-24-25(33)2-1-3-26(24)34/h1-11,15-16H,12-13,17-18H2/t28-/m0/s1.
What are the key properties of 2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile?
2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 700.58 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118217613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).