5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide

C37H22F8N6O4S — CID 118132254

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc(N3C(=O)c4ccccc4C3=O)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2S[C@H]32)ccc1F
InChIInChI=1S/C37H22F8N6O4S/c38-17-7-15(8-18(39)11-17)9-25(48-26(52)14-50-31-27(30(49-50)37(43,44)45)29-32(56-29)36(31,41)42)28-22(16-5-6-24(40)23(10-16)33(46)53)12-19(13-47-28)51-34(54)20-3-1-2-4-21(20)35(51)55/h1-8,10-13,25,29,32H,9,14H2,(H2,46,53)(H,48,52)/t25-,29+,32+/m0/s1
InChIKeySWVAXJYYSFTVOL-IUGUYLHOSA-N
MW798.67 g/mol
LogP6.64
Rot. Bonds9

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 118132254) has the molecular formula C37H22F8N6O4S and a molecular weight of 798.67 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID118132254
Molecular FormulaC37H22F8N6O4S
Molecular Weight798.67 g/mol
Exact Mass798.13
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc(N3C(=O)c4ccccc4C3=O)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2S[C@H]32)ccc1F
InChIInChI=1S/C37H22F8N6O4S/c38-17-7-15(8-18(39)11-17)9-25(48-26(52)14-50-31-27(30(49-50)37(43,44)45)29-32(56-29)36(31,41)42)28-22(16-5-6-24(40)23(10-16)33(46)53)12-19(13-47-28)51-34(54)20-3-1-2-4-21(20)35(51)55/h1-8,10-13,25,29,32H,9,14H2,(H2,46,53)(H,48,52)/t25-,29+,32+/m0/s1
InChIKeySWVAXJYYSFTVOL-IUGUYLHOSA-N
XLogP6.64
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.67
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide (CID 118132254) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc(N3C(=O)c4ccccc4C3=O)cnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2S[C@H]32)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is SWVAXJYYSFTVOL-IUGUYLHOSA-N. The full InChI is InChI=1S/C37H22F8N6O4S/c38-17-7-15(8-18(39)11-17)9-25(48-26(52)14-50-31-27(30(49-50)37(43,44)45)29-32(56-29)36(31,41)42)28-22(16-5-6-24(40)23(10-16)33(46)53)12-19(13-47-28)51-34(54)20-3-1-2-4-21(20)35(51)55/h1-8,10-13,25,29,32H,9,14H2,(H2,46,53)(H,48,52)/t25-,29+,32+/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 798.67 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2R,4S)-5,5-difluoro-9-(trifluoromethyl)-3-thia-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-5-(1,3-dioxoisoindol-2-yl)-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 118132254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).