1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide

C52H54ClF5N10O4S2 — CID 139448589

IUPAC1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(CCN(C)[C@H]3C[C@@H](c4cccc(C(F)(F)F)c4)CC[C@@H]3n3ccc4cc(S(=O)(=O)Nc5ccncn5)c(F)cc43)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C52H54ClF5N10O4S2/c1-66(2)46-24-35(10-12-42(46)63-43-28-40(54)49(27-39(43)53)74(71,72)65-51-15-19-60-31-62-51)33-7-4-6-32(22-33)16-20-67(3)47-25-36(34-8-5-9-38(23-34)52(56,57)58)11-13-44(47)68-21-17-37-26-48(41(55)29-45(37)68)73(69,70)64-50-14-18-59-30-61-50/h4-9,14-15,17-19,21-23,26-31,35-36,42,44,46-47,63H,10-13,16,20,24-25H2,1-3H3,(H,59,61,64)(H,60,62,65)/t35-,36-,42-,44-,46-,47-/m0/s1
InChIKeyUVOKDYRHWDUMHS-HUZBMBGASA-N
MW1077.65 g/mol
LogP10.50
Rot. Bonds16

About 1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide

1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide (PubChem CID 139448589) has the molecular formula C52H54ClF5N10O4S2 and a molecular weight of 1077.65 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide
PubChem CID139448589
Molecular FormulaC52H54ClF5N10O4S2
Molecular Weight1077.65 g/mol
Exact Mass1076.34
IUPAC Name1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide
SMILESCN(C)[C@H]1C[C@@H](c2cccc(CCN(C)[C@H]3C[C@@H](c4cccc(C(F)(F)F)c4)CC[C@@H]3n3ccc4cc(S(=O)(=O)Nc5ccncn5)c(F)cc43)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C52H54ClF5N10O4S2/c1-66(2)46-24-35(10-12-42(46)63-43-28-40(54)49(27-39(43)53)74(71,72)65-51-15-19-60-31-62-51)33-7-4-6-32(22-33)16-20-67(3)47-25-36(34-8-5-9-38(23-34)52(56,57)58)11-13-44(47)68-21-17-37-26-48(41(55)29-45(37)68)73(69,70)64-50-14-18-59-30-61-50/h4-9,14-15,17-19,21-23,26-31,35-36,42,44,46-47,63H,10-13,16,20,24-25H2,1-3H3,(H,59,61,64)(H,60,62,65)/t35-,36-,42-,44-,46-,47-/m0/s1
InChIKeyUVOKDYRHWDUMHS-HUZBMBGASA-N
XLogP10.50
TPSA167.34 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.65
LogP ≤ 510.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide?
The IUPAC name of 1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide (CID 139448589) is 1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide.
What is the SMILES notation for 1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide?
The canonical SMILES for 1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide is CN(C)[C@H]1C[C@@H](c2cccc(CCN(C)[C@H]3C[C@@H](c4cccc(C(F)(F)F)c4)CC[C@@H]3n3ccc4cc(S(=O)(=O)Nc5ccncn5)c(F)cc43)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide?
The InChIKey is UVOKDYRHWDUMHS-HUZBMBGASA-N. The full InChI is InChI=1S/C52H54ClF5N10O4S2/c1-66(2)46-24-35(10-12-42(46)63-43-28-40(54)49(27-39(43)53)74(71,72)65-51-15-19-60-31-62-51)33-7-4-6-32(22-33)16-20-67(3)47-25-36(34-8-5-9-38(23-34)52(56,57)58)11-13-44(47)68-21-17-37-26-48(41(55)29-45(37)68)73(69,70)64-50-14-18-59-30-61-50/h4-9,14-15,17-19,21-23,26-31,35-36,42,44,46-47,63H,10-13,16,20,24-25H2,1-3H3,(H,59,61,64)(H,60,62,65)/t35-,36-,42-,44-,46-,47-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide?
1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide has a molecular weight of 1077.65 g/mol, XLogP of 10.50, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-[2-[3-[(1S,3S,4S)-4-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-3-(dimethylamino)cyclohexyl]phenyl]ethyl-methylamino]-4-[3-(trifluoromethyl)phenyl]cyclohexyl]-6-fluoro-N-pyrimidin-4-ylindole-5-sulfonamide is sourced from PubChem (CID 139448589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).