(2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide

C29H33ClF4N6O3S — CID 139444016

IUPAC(2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)C1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C29H33ClF4N6O3S/c1-16(2)27(35)28(41)40(3)24-12-18(17-5-4-6-19(11-17)29(32,33)34)7-8-22(24)38-23-14-21(31)25(13-20(23)30)44(42,43)39-26-9-10-36-15-37-26/h4-6,9-11,13-16,18,22,24,27,38H,7-8,12,35H2,1-3H3,(H,36,37,39)/t18-,22-,24?,27-/m0/s1
InChIKeyBVBRUXMZMBCJLJ-IHAMWRBVSA-N
MW657.13 g/mol
LogP5.65
Rot. Bonds9

About (2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide

(2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide (PubChem CID 139444016) has the molecular formula C29H33ClF4N6O3S and a molecular weight of 657.13 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide
PubChem CID139444016
Molecular FormulaC29H33ClF4N6O3S
Molecular Weight657.13 g/mol
Exact Mass656.20
IUPAC Name(2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(C)C1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C29H33ClF4N6O3S/c1-16(2)27(35)28(41)40(3)24-12-18(17-5-4-6-19(11-17)29(32,33)34)7-8-22(24)38-23-14-21(31)25(13-20(23)30)44(42,43)39-26-9-10-36-15-37-26/h4-6,9-11,13-16,18,22,24,27,38H,7-8,12,35H2,1-3H3,(H,36,37,39)/t18-,22-,24?,27-/m0/s1
InChIKeyBVBRUXMZMBCJLJ-IHAMWRBVSA-N
XLogP5.65
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.13
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide (CID 139444016) is (2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide is CC(C)[C@H](N)C(=O)N(C)C1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of (2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide?
The InChIKey is BVBRUXMZMBCJLJ-IHAMWRBVSA-N. The full InChI is InChI=1S/C29H33ClF4N6O3S/c1-16(2)27(35)28(41)40(3)24-12-18(17-5-4-6-19(11-17)29(32,33)34)7-8-22(24)38-23-14-21(31)25(13-20(23)30)44(42,43)39-26-9-10-36-15-37-26/h4-6,9-11,13-16,18,22,24,27,38H,7-8,12,35H2,1-3H3,(H,36,37,39)/t18-,22-,24?,27-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide?
(2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide has a molecular weight of 657.13 g/mol, XLogP of 5.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 139444016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).