bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone

C33H36F4N6O — CID 162768377

IUPACbis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone
SMILESO=C(C1CC2CNC(N3N=CCC3c3cc(F)ccc3F)C2C1)C1CC2CNC(N3N=CCC3c3cc(F)ccc3F)C2C1
InChIInChI=1S/C33H36F4N6O/c34-21-1-3-27(36)25(13-21)29-5-7-40-42(29)32-23-11-17(9-19(23)15-38-32)31(44)18-10-20-16-39-33(24(20)12-18)43-30(6-8-41-43)26-14-22(35)2-4-28(26)37/h1-4,7-8,13-14,17-20,23-24,29-30,32-33,38-39H,5-6,9-12,15-16H2
InChIKeyXIRFWGHPUDPUGV-UHFFFAOYSA-N
MW608.68 g/mol
LogP5.12
Rot. Bonds6

About bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone

bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone (PubChem CID 162768377) has the molecular formula C33H36F4N6O and a molecular weight of 608.68 g/mol. Its IUPAC name is bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Namebis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone
PubChem CID162768377
Molecular FormulaC33H36F4N6O
Molecular Weight608.68 g/mol
Exact Mass608.29
IUPAC Namebis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone
SMILESO=C(C1CC2CNC(N3N=CCC3c3cc(F)ccc3F)C2C1)C1CC2CNC(N3N=CCC3c3cc(F)ccc3F)C2C1
InChIInChI=1S/C33H36F4N6O/c34-21-1-3-27(36)25(13-21)29-5-7-40-42(29)32-23-11-17(9-19(23)15-38-32)31(44)18-10-20-16-39-33(24(20)12-18)43-30(6-8-41-43)26-14-22(35)2-4-28(26)37/h1-4,7-8,13-14,17-20,23-24,29-30,32-33,38-39H,5-6,9-12,15-16H2
InChIKeyXIRFWGHPUDPUGV-UHFFFAOYSA-N
XLogP5.12
TPSA72.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone?
The IUPAC name of bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone (CID 162768377) is bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone.
What is the SMILES notation for bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone?
The canonical SMILES for bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone is O=C(C1CC2CNC(N3N=CCC3c3cc(F)ccc3F)C2C1)C1CC2CNC(N3N=CCC3c3cc(F)ccc3F)C2C1.
What is the InChIKey of bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone?
The InChIKey is XIRFWGHPUDPUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N6O/c34-21-1-3-27(36)25(13-21)29-5-7-40-42(29)32-23-11-17(9-19(23)15-38-32)31(44)18-10-20-16-39-33(24(20)12-18)43-30(6-8-41-43)26-14-22(35)2-4-28(26)37/h1-4,7-8,13-14,17-20,23-24,29-30,32-33,38-39H,5-6,9-12,15-16H2.
What are the key properties of bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone?
bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone has a molecular weight of 608.68 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[3-(2,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]methanone is sourced from PubChem (CID 162768377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).