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

C64H71ClF10N10O9S3 — CID 173170253

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
SMILESCC1CCN(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
InChIInChI=1S/C64H71ClF10N10O9S3/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/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)
InChIKeyBWZCBTXGYLCWTP-UHFFFAOYSA-N
MW1445.97 g/mol
LogP11.69
Rot. Bonds23

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

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 (PubChem CID 173170253) has the molecular formula C64H71ClF10N10O9S3 and a molecular weight of 1445.97 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.

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
PubChem CID173170253
Molecular FormulaC64H71ClF10N10O9S3
Molecular Weight1445.97 g/mol
Exact Mass1444.41
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
SMILESCC1CCN(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
InChIInChI=1S/C64H71ClF10N10O9S3/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/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)
InChIKeyBWZCBTXGYLCWTP-UHFFFAOYSA-N
XLogP11.69
TPSA254.48 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.97
LogP ≤ 511.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 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?
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 (CID 173170253) 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.
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?
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 is 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.
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?
The InChIKey is BWZCBTXGYLCWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H71ClF10N10O9S3/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/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).
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?
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 has a molecular weight of 1445.97 g/mol, XLogP of 11.69, 23 rotatable bonds, 4 hydrogen bond donors, and 13 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 is sourced from PubChem (CID 173170253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).