5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C67H54F12N10O3 — CID 135215811

About 5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 135215811) has the molecular formula C67H54F12N10O3 and a molecular weight of 1275.21 g/mol. Its IUPAC name is 5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 135215811
• Molecular Formula: C67H54F12N10O3
• Molecular Weight: 1275.21 g/mol
• Exact Mass: 1274.42
• IUPAC Name: 5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: Cc1ccc2cc(-c3cccnc3[C@H](Cc3cc(F)c(-c4cnc([C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn5nc(C(F)(F)F)c6c5C5(C)CCC6C5(C)C)c(-c5ccc(F)c(C(N)=O)c5)c4)c(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)ccc2n1
• InChI: InChI=1S/C67H54F12N10O3/c1-30-7-8-35-22-33(10-12-48(35)83-30)39-6-5-15-81-56(39)49(84-52(91)29-89-61-54(58(86-89)62(73)74)41-26-44(41)66(61,75)76)21-32-18-46(71)53(47(72)19-32)36-24-40(34-9-11-45(70)42(23-34)63(80)92)57(82-27-36)50(20-31-16-37(68)25-38(69)17-31)85-51(90)28-88-60-55(59(87-88)67(77,78)79)43-13-14-65(60,4)64(43,2)3/h5-12,15-19,22-25,27,41,43-44,49-50,62H,13-14,20-21,26,28-29H2,1-4H3,(H2,80,92)(H,84,91)(H,85,90)/t41?,43?,44?,49-,50-,65?/m0/s1
• InChIKey: UFEWDFPOWDZQAC-VARFYIIESA-N
• XLogP: 14.06
• TPSA: 175.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1275.21
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 135215811) is 5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is Cc1ccc2cc(-c3cccnc3[C@H](Cc3cc(F)c(-c4cnc([C@H](Cc5cc(F)cc(F)c5)NC(=O)Cn5nc(C(F)(F)F)c6c5C5(C)CCC6C5(C)C)c(-c5ccc(F)c(C(N)=O)c5)c4)c(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)C3CC43)ccc2n1.

What is the InChIKey of 5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is UFEWDFPOWDZQAC-VARFYIIESA-N. The full InChI is InChI=1S/C67H54F12N10O3/c1-30-7-8-35-22-33(10-12-48(35)83-30)39-6-5-15-81-56(39)49(84-52(91)29-89-61-54(58(86-89)62(73)74)41-26-44(41)66(61,75)76)21-32-18-46(71)53(47(72)19-32)36-24-40(34-9-11-45(70)42(23-34)63(80)92)57(82-27-36)50(20-31-16-37(68)25-38(69)17-31)85-51(90)28-88-60-55(59(87-88)67(77,78)79)43-13-14-65(60,4)64(43,2)3/h5-12,15-19,22-25,27,41,43-44,49-50,62H,13-14,20-21,26,28-29H2,1-4H3,(H2,80,92)(H,84,91)(H,85,90)/t41?,43?,44?,49-,50-,65?/m0/s1.

What are the key properties of 5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?

5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 1275.21 g/mol, XLogP of 14.06, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[(2S)-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-(2-methylquinolin-6-yl)-2-pyridinyl]ethyl]-2,6-difluorophenyl]-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[1,10,10-trimethyl-5-(trifluoromethyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-dien-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 135215811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).