Question 1

What is the IUPAC name of 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

Accepted Answer

The IUPAC name of 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 161305154) is 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Question 2

What is the SMILES notation for 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

Accepted Answer

The canonical SMILES for 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(-c3ccccc3)cc2C(F)F)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C#N)c3c2CC2CC32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CC(F)(F)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2CC(F)(F)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)F)C2CC2C3O)ccc1F.

Question 3

What is the InChIKey of 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

Accepted Answer

The InChIKey is VIDMPWNRHZKXTR-CDNUIXHMSA-N. The full InChI is InChI=1S/C33H26F5N5O2.C31H26F5N5O3.C31H25F3N6O2.C30H23F8N5O2.C30H24F7N5O2/c1-39-33(45)25-15-21(9-10-26(25)36)24-8-5-11-40-31(24)28(14-19-12-22(34)16-23(35)13-19)41-30(44)18-43-29(32(37)38)17-27(42-43)20-6-3-2-4-7-20;1-37-31(44)21-10-15(4-5-22(21)34)18-3-2-6-38-26(18)23(9-14-7-16(32)11-17(33)8-14)39-24(42)13-41-28(30(35)36)25-19-12-20(19)29(43)27(25)40-41;1-36-31(42)23-10-17(4-5-24(23)34)21-3-2-6-37-30(21)25(9-16-7-19(32)13-20(33)8-16)38-28(41)15-40-27-12-18-11-22(18)29(27)26(14-35)39-40;1-39-28(45)20-10-16(4-5-22(20)33)19-3-2-6-40-26(19)23(9-15-7-17(31)11-18(32)8-15)41-25(44)14-43-24-13-29(34,35)12-21(24)27(42-43)30(36,37)38;1-38-29(44)20-10-16(4-5-22(20)33)19-3-2-6-39-26(19)23(9-15-7-17(31)11-18(32)8-15)40-25(43)14-42-24-13-30(36,37)12-21(24)27(41-42)28(34)35/h2-13,15-17,28,32H,14,18H2,1H3,(H,39,45)(H,41,44);2-8,10-11,19-20,23,29-30,43H,9,12-13H2,1H3,(H,37,44)(H,39,42);2-8,10,13,18,22,25H,9,11-12,15H2,1H3,(H,36,42)(H,38,41);2-8,10-11,23H,9,12-14H2,1H3,(H,39,45)(H,41,44);2-8,10-11,23,28H,9,12-14H2,1H3,(H,38,44)(H,40,43)/t28-;19?,20?,23-,29?;18?,22?,25-;2*23-/m00000/s1.

Question 4

What are the key properties of 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

Accepted Answer

5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 3058.81 g/mol, XLogP of 26.76, 44 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 161305154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID	161305154
Molecular Formula	C155H124F28N26O11
Molecular Weight	3058.81 g/mol
Exact Mass	3056.95
IUPAC Name	5-[2-[(1S)-1-[[2-(9-cyano-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[3-(difluoromethyl)-5,5-difluoro-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-7,8-diazatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-[5-(difluoromethyl)-3-phenylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-3-(trifluoromethyl)-4,6-dihydrocyclopenta[d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILES	CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(-c3ccccc3)cc2C(F)F)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C#N)c3c2CC2CC32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CC(F)(F)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2CC(F)(F)C3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)F)C2CC2C3O)ccc1F
InChI	InChI=1S/C33H26F5N5O2.C31H26F5N5O3.C31H25F3N6O2.C30H23F8N5O2.C30H24F7N5O2/c1-39-33(45)25-15-21(9-10-26(25)36)24-8-5-11-40-31(24)28(14-19-12-22(34)16-23(35)13-19)41-30(44)18-43-29(32(37)38)17-27(42-43)20-6-3-2-4-7-20;1-37-31(44)21-10-15(4-5-22(21)34)18-3-2-6-38-26(18)23(9-14-7-16(32)11-17(33)8-14)39-24(42)13-41-28(30(35)36)25-19-12-20(19)29(43)27(25)40-41;1-36-31(42)23-10-17(4-5-24(23)34)21-3-2-6-37-30(21)25(9-16-7-19(32)13-20(33)8-16)38-28(41)15-40-27-12-18-11-22(18)29(27)26(14-35)39-40;1-39-28(45)20-10-16(4-5-22(20)33)19-3-2-6-40-26(19)23(9-15-7-17(31)11-18(32)8-15)41-25(44)14-43-24-13-29(34,35)12-21(24)27(42-43)30(36,37)38;1-38-29(44)20-10-16(4-5-22(20)33)19-3-2-6-39-26(19)23(9-15-7-17(31)11-18(32)8-15)40-25(43)14-42-24-13-30(36,37)12-21(24)27(41-42)28(34)35/h2-13,15-17,28,32H,14,18H2,1H3,(H,39,45)(H,41,44);2-8,10-11,19-20,23,29-30,43H,9,12-13H2,1H3,(H,37,44)(H,39,42);2-8,10,13,18,22,25H,9,11-12,15H2,1H3,(H,36,42)(H,38,41);2-8,10-11,23H,9,12-14H2,1H3,(H,39,45)(H,41,44);2-8,10-11,23,28H,9,12-14H2,1H3,(H,38,44)(H,40,43)/t28-;19?,20?,23-,29?;18?,22?,25-;2*23-/m00000/s1
InChIKey	VIDMPWNRHZKXTR-CDNUIXHMSA-N
XLogP	26.76
TPSA	488.57 Å²
H-Bond Donors	11
H-Bond Acceptors	27
Rotatable Bonds	44
Heavy Atoms	220
Complexity	—

Rule	Value
MW ≤ 500	3058.81
LogP ≤ 5	26.76
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions