5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C59H45F12N9O6S — CID 135215910

About 5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 135215910) has the molecular formula C59H45F12N9O6S and a molecular weight of 1236.11 g/mol. Its IUPAC name is 5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 135215910
• Molecular Formula: C59H45F12N9O6S
• Molecular Weight: 1236.11 g/mol
• Exact Mass: 1235.30
• IUPAC Name: 5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: COCc1ccc(-c2cccnc2C(Cc2cc(F)c(-c3cnc([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4CS(=O)(=O)C5)c(-c4ccc(F)c(C(N)=O)c4)c3)c(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1
• InChI: InChI=1S/C59H45F12N9O6S/c1-86-24-27-4-6-30(7-5-27)35-3-2-10-73-51(35)44(75-48(82)23-80-55-50(53(77-80)56(65)66)37-20-40(37)58(55,67)68)16-29-13-42(63)49(43(64)14-29)32-18-36(31-8-9-41(62)38(17-31)57(72)83)52(74-21-32)45(15-28-11-33(60)19-34(61)12-28)76-47(81)22-79-46-26-87(84,85)25-39(46)54(78-79)59(69,70)71/h2-14,17-19,21,37,40,44-45,56H,15-16,20,22-26H2,1H3,(H2,72,83)(H,75,82)(H,76,81)/t37?,40?,44?,45-/m0/s1
• InChIKey: YWVBFVKIHKINNI-QQFOIUPWSA-N
• XLogP: 10.61
• TPSA: 206.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.11
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 135215910) is 5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is COCc1ccc(-c2cccnc2C(Cc2cc(F)c(-c3cnc([C@H](Cc4cc(F)cc(F)c4)NC(=O)Cn4nc(C(F)(F)F)c5c4CS(=O)(=O)C5)c(-c4ccc(F)c(C(N)=O)c4)c3)c(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.

What is the InChIKey of 5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is YWVBFVKIHKINNI-QQFOIUPWSA-N. The full InChI is InChI=1S/C59H45F12N9O6S/c1-86-24-27-4-6-30(7-5-27)35-3-2-10-73-51(35)44(75-48(82)23-80-55-50(53(77-80)56(65)66)37-20-40(37)58(55,67)68)16-29-13-42(63)49(43(64)14-29)32-18-36(31-8-9-41(62)38(17-31)57(72)83)52(74-21-32)45(15-28-11-33(60)19-34(61)12-28)76-47(81)22-79-46-26-87(84,85)25-39(46)54(78-79)59(69,70)71/h2-14,17-19,21,37,40,44-45,56H,15-16,20,22-26H2,1H3,(H2,72,83)(H,75,82)(H,76,81)/t37?,40?,44?,45-/m0/s1.

What are the key properties of 5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 1236.11 g/mol, XLogP of 10.61, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[2-[[2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-[3-[4-(methoxymethyl)phenyl]-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-dioxo-3-(trifluoromethyl)-4,6-dihydrothieno[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 135215910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).