2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide

C132H153ClF22N22O18S6 — CID 173170252

IUPAC2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ncc(C(F)(F)F)cc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.CC1CC(C)CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1.CC1CCN(C(F)c2ccc(CC(C)(C(N)=O)N(c3ccc(C(C)C(=O)N(Cc4ncc(C(F)(F)F)cc4Cl)C(C)(C(=O)NCc4ccc(C(F)(F)F)nc4N4CCCCCC4)c4ccc(NS(C)(=O)=O)c(F)c4)cc3F)S(C)(=O)=O)c(-c3ccc(NS(C)(=O)=O)c(F)c3)c2)CC1.CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C64H71ClF10N10O9S3.C24H30F4N4O3S.C23H28F4N4O3S.C21H24F4N4O3S/c1-37-22-26-82(27-23-37)56(69)41-12-13-42(46(28-41)40-14-18-51(48(66)30-40)80-95(5,89)90)33-61(3,59(76)87)85(97(7,93)94)54-20-15-39(29-50(54)68)38(2)58(86)84(36-53-47(65)31-45(35-77-53)63(70,71)72)62(4,44-17-19-52(49(67)32-44)81-96(6,91)92)60(88)78-34-43-16-21-55(64(73,74)75)79-57(43)83-24-10-8-9-11-25-83;1-14-9-15(2)13-32(12-14)22-18(6-8-21(30-22)24(26,27)28)11-29-23(33)16(3)17-5-7-20(19(25)10-17)31-36(4,34)35;1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34;1-13(14-5-6-17(16(22)9-14)28-33(2,31)32)20(30)27-12-18-19(29-7-3-4-8-29)10-15(11-26-18)21(23,24)25/h12-21,28-32,35,37-38,56,80-81H,8-11,22-27,33-34,36H2,1-7H3,(H2,76,87)(H,78,88);5-8,10,14-16,31H,9,11-13H2,1-4H3,(H,29,33);4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32);5-6,9-11,13,28H,3-4,7-8,12H2,1-2H3,(H,27,30)
InChIKeyNLOYRCWBOKUDTH-UHFFFAOYSA-N
MW2981.62 g/mol
LogP24.10
Rot. Bonds44

About 2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide

2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide (PubChem CID 173170252) has the molecular formula C132H153ClF22N22O18S6 and a molecular weight of 2981.62 g/mol. Its IUPAC name is 2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide
PubChem CID173170252
Molecular FormulaC132H153ClF22N22O18S6
Molecular Weight2981.62 g/mol
Exact Mass2978.94
IUPAC Name2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide
SMILESCC(C(=O)NCc1ncc(C(F)(F)F)cc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.CC1CC(C)CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1.CC1CCN(C(F)c2ccc(CC(C)(C(N)=O)N(c3ccc(C(C)C(=O)N(Cc4ncc(C(F)(F)F)cc4Cl)C(C)(C(=O)NCc4ccc(C(F)(F)F)nc4N4CCCCCC4)c4ccc(NS(C)(=O)=O)c(F)c4)cc3F)S(C)(=O)=O)c(-c3ccc(NS(C)(=O)=O)c(F)c3)c2)CC1.CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C64H71ClF10N10O9S3.C24H30F4N4O3S.C23H28F4N4O3S.C21H24F4N4O3S/c1-37-22-26-82(27-23-37)56(69)41-12-13-42(46(28-41)40-14-18-51(48(66)30-40)80-95(5,89)90)33-61(3,59(76)87)85(97(7,93)94)54-20-15-39(29-50(54)68)38(2)58(86)84(36-53-47(65)31-45(35-77-53)63(70,71)72)62(4,44-17-19-52(49(67)32-44)81-96(6,91)92)60(88)78-34-43-16-21-55(64(73,74)75)79-57(43)83-24-10-8-9-11-25-83;1-14-9-15(2)13-32(12-14)22-18(6-8-21(30-22)24(26,27)28)11-29-23(33)16(3)17-5-7-20(19(25)10-17)31-36(4,34)35;1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34;1-13(14-5-6-17(16(22)9-14)28-33(2,31)32)20(30)27-12-18-19(29-7-3-4-8-29)10-15(11-26-18)21(23,24)25/h12-21,28-32,35,37-38,56,80-81H,8-11,22-27,33-34,36H2,1-7H3,(H2,76,87)(H,78,88);5-8,10,14-16,31H,9,11-13H2,1-4H3,(H,29,33);4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32);5-6,9-11,13,28H,3-4,7-8,12H2,1-2H3,(H,27,30)
InChIKeyNLOYRCWBOKUDTH-UHFFFAOYSA-N
XLogP24.10
TPSA528.68 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds44
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002981.62
LogP ≤ 524.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide (CID 173170252) is 2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ncc(C(F)(F)F)cc1N1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1.CC1CC(C)CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)C1.CC1CCN(C(F)c2ccc(CC(C)(C(N)=O)N(c3ccc(C(C)C(=O)N(Cc4ncc(C(F)(F)F)cc4Cl)C(C)(C(=O)NCc4ccc(C(F)(F)F)nc4N4CCCCCC4)c4ccc(NS(C)(=O)=O)c(F)c4)cc3F)S(C)(=O)=O)c(-c3ccc(NS(C)(=O)=O)c(F)c3)c2)CC1.CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of 2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide?
The InChIKey is NLOYRCWBOKUDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H71ClF10N10O9S3.C24H30F4N4O3S.C23H28F4N4O3S.C21H24F4N4O3S/c1-37-22-26-82(27-23-37)56(69)41-12-13-42(46(28-41)40-14-18-51(48(66)30-40)80-95(5,89)90)33-61(3,59(76)87)85(97(7,93)94)54-20-15-39(29-50(54)68)38(2)58(86)84(36-53-47(65)31-45(35-77-53)63(70,71)72)62(4,44-17-19-52(49(67)32-44)81-96(6,91)92)60(88)78-34-43-16-21-55(64(73,74)75)79-57(43)83-24-10-8-9-11-25-83;1-14-9-15(2)13-32(12-14)22-18(6-8-21(30-22)24(26,27)28)11-29-23(33)16(3)17-5-7-20(19(25)10-17)31-36(4,34)35;1-14-8-10-31(11-9-14)21-17(5-7-20(29-21)23(25,26)27)13-28-22(32)15(2)16-4-6-19(18(24)12-16)30-35(3,33)34;1-13(14-5-6-17(16(22)9-14)28-33(2,31)32)20(30)27-12-18-19(29-7-3-4-8-29)10-15(11-26-18)21(23,24)25/h12-21,28-32,35,37-38,56,80-81H,8-11,22-27,33-34,36H2,1-7H3,(H2,76,87)(H,78,88);5-8,10,14-16,31H,9,11-13H2,1-4H3,(H,29,33);4-7,12,14-15,30H,8-11,13H2,1-3H3,(H,28,32);5-6,9-11,13,28H,3-4,7-8,12H2,1-2H3,(H,27,30).
What are the key properties of 2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide?
2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide has a molecular weight of 2981.62 g/mol, XLogP of 24.10, 44 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[1-[[2-(azepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-[3-fluoro-4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl]-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-1-oxopropan-2-yl]-2-fluoro-N-methylsulfonylanilino]-3-[2-[3-fluoro-4-(methanesulfonamido)phenyl]-4-[fluoro-(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylpropanamide;N-[[2-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide;2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[3-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]methyl]propanamide is sourced from PubChem (CID 173170252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).