3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C101H95F9N16O9 — CID 157379383

IUPAC3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(CN3CCOCC3)nc3ccccc32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)N3CC(OC)C3)cc2C(C)C)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C)cc3cc(F)ccc32)c1
InChIInChI=1S/C35H33F3N6O3.C34H35F3N6O4.C32H27F3N4O2/c1-39-35(46)27-18-23(8-9-28(27)38)26-5-4-10-40-34(26)30(17-22-15-24(36)19-25(37)16-22)42-33(45)21-44-31-7-3-2-6-29(31)41-32(44)20-43-11-13-47-14-12-43;1-19(2)30-15-29(34(46)42-16-24(17-42)47-4)41-43(30)18-31(44)40-28(12-20-10-22(35)14-23(36)11-20)32-25(6-5-9-39-32)21-7-8-27(37)26(13-21)33(45)38-3;1-19-11-23-16-24(33)8-9-29(23)39(19)18-30(40)38-28(14-20-12-25(34)17-26(35)13-20)31-27(7-4-10-37-31)21-5-3-6-22(15-21)32(41)36-2/h2-10,15-16,18-19,30H,11-14,17,20-21H2,1H3,(H,39,46)(H,42,45);5-11,13-15,19,24,28H,12,16-18H2,1-4H3,(H,38,45)(H,40,44);3-13,15-17,28H,14,18H2,1-2H3,(H,36,41)(H,38,40)/t30-;2*28-/m000/s1
InChIKeyBKRRKZCCOYUTER-AJKNTORYSA-N
MW1847.96 g/mol
LogP15.11
Rot. Bonds29

About 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 157379383) has the molecular formula C101H95F9N16O9 and a molecular weight of 1847.96 g/mol. Its IUPAC name is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID157379383
Molecular FormulaC101H95F9N16O9
Molecular Weight1847.96 g/mol
Exact Mass1846.73
IUPAC Name3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(CN3CCOCC3)nc3ccccc32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)N3CC(OC)C3)cc2C(C)C)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C)cc3cc(F)ccc32)c1
InChIInChI=1S/C35H33F3N6O3.C34H35F3N6O4.C32H27F3N4O2/c1-39-35(46)27-18-23(8-9-28(27)38)26-5-4-10-40-34(26)30(17-22-15-24(36)19-25(37)16-22)42-33(45)21-44-31-7-3-2-6-29(31)41-32(44)20-43-11-13-47-14-12-43;1-19(2)30-15-29(34(46)42-16-24(17-42)47-4)41-43(30)18-31(44)40-28(12-20-10-22(35)14-23(36)11-20)32-25(6-5-9-39-32)21-7-8-27(37)26(13-21)33(45)38-3;1-19-11-23-16-24(33)8-9-29(23)39(19)18-30(40)38-28(14-20-12-25(34)17-26(35)13-20)31-27(7-4-10-37-31)21-5-3-6-22(15-21)32(41)36-2/h2-10,15-16,18-19,30H,11-14,17,20-21H2,1H3,(H,39,46)(H,42,45);5-11,13-15,19,24,28H,12,16-18H2,1-4H3,(H,38,45)(H,40,44);3-13,15-17,28H,14,18H2,1-2H3,(H,36,41)(H,38,40)/t30-;2*28-/m000/s1
InChIKeyBKRRKZCCOYUTER-AJKNTORYSA-N
XLogP15.11
TPSA295.85 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001847.96
LogP ≤ 515.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide with MolForge

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Related Compounds

N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)quinoline-4-carboxamide
CID 76282804
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 76282805
6-[4-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanamide
CID 145952943
4-[4-[[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]methyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]butanamide
CID 145957011
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 155514337
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 155525769
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
CID 155542441
2-(2,6-Dioxopiperidin-3-yl)-4-[2-[2-[4-[[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione
CID 155567647
US20240025884, Example 425
CID 170673178
N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 177652716
N-({3'-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylmethyl]-6-fluoro-3-biphenylyl}methyl)-N'-{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-2,6-pyridinedicarboxamide
CID 44192217
2-N-[[3-[3-[[(4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 68911708

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 157379383) is 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-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)Cn2c(CN3CCOCC3)nc3ccccc32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(=O)N3CC(OC)C3)cc2C(C)C)ccc1F.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2c(C)cc3cc(F)ccc32)c1.
What is the InChIKey of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is BKRRKZCCOYUTER-AJKNTORYSA-N. The full InChI is InChI=1S/C35H33F3N6O3.C34H35F3N6O4.C32H27F3N4O2/c1-39-35(46)27-18-23(8-9-28(27)38)26-5-4-10-40-34(26)30(17-22-15-24(36)19-25(37)16-22)42-33(45)21-44-31-7-3-2-6-29(31)41-32(44)20-43-11-13-47-14-12-43;1-19(2)30-15-29(34(46)42-16-24(17-42)47-4)41-43(30)18-31(44)40-28(12-20-10-22(35)14-23(36)11-20)32-25(6-5-9-39-32)21-7-8-27(37)26(13-21)33(45)38-3;1-19-11-23-16-24(33)8-9-29(23)39(19)18-30(40)38-28(14-20-12-25(34)17-26(35)13-20)31-27(7-4-10-37-31)21-5-3-6-22(15-21)32(41)36-2/h2-10,15-16,18-19,30H,11-14,17,20-21H2,1H3,(H,39,46)(H,42,45);5-11,13-15,19,24,28H,12,16-18H2,1-4H3,(H,38,45)(H,40,44);3-13,15-17,28H,14,18H2,1-2H3,(H,36,41)(H,38,40)/t30-;2*28-/m000/s1.
What are the key properties of 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 1847.96 g/mol, XLogP of 15.11, 29 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-2-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[2-(morpholin-4-ylmethyl)benzimidazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 157379383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).