(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide

C30H33ClF4N6O3S — CID 139433472

IUPAC(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide
SMILESCN1CC[C@@H](C(=O)N(C)[C@H]2C[C@@H](c3cccc(C(F)(F)F)c3)CC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1
InChIInChI=1S/C30H33ClF4N6O3S/c1-40-11-9-20(16-40)29(42)41(2)26-13-19(18-4-3-5-21(12-18)30(33,34)35)6-7-24(26)38-25-15-23(32)27(14-22(25)31)45(43,44)39-28-8-10-36-17-37-28/h3-5,8,10,12,14-15,17,19-20,24,26,38H,6-7,9,11,13,16H2,1-2H3,(H,36,37,39)/t19-,20+,24-,26-/m0/s1
InChIKeyFNQOPCVJLKYYOM-XDNNPWBZSA-N
MW669.15 g/mol
LogP5.62
Rot. Bonds8

About (3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide

(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide (PubChem CID 139433472) has the molecular formula C30H33ClF4N6O3S and a molecular weight of 669.15 g/mol. Its IUPAC name is (3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide
PubChem CID139433472
Molecular FormulaC30H33ClF4N6O3S
Molecular Weight669.15 g/mol
Exact Mass668.20
IUPAC Name(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide
SMILESCN1CC[C@@H](C(=O)N(C)[C@H]2C[C@@H](c3cccc(C(F)(F)F)c3)CC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1
InChIInChI=1S/C30H33ClF4N6O3S/c1-40-11-9-20(16-40)29(42)41(2)26-13-19(18-4-3-5-21(12-18)30(33,34)35)6-7-24(26)38-25-15-23(32)27(14-22(25)31)45(43,44)39-28-8-10-36-17-37-28/h3-5,8,10,12,14-15,17,19-20,24,26,38H,6-7,9,11,13,16H2,1-2H3,(H,36,37,39)/t19-,20+,24-,26-/m0/s1
InChIKeyFNQOPCVJLKYYOM-XDNNPWBZSA-N
XLogP5.62
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.15
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide (CID 139433472) is (3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide is CN1CC[C@@H](C(=O)N(C)[C@H]2C[C@@H](c3cccc(C(F)(F)F)c3)CC[C@@H]2Nc2cc(F)c(S(=O)(=O)Nc3ccncn3)cc2Cl)C1.
What is the InChIKey of (3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide?
The InChIKey is FNQOPCVJLKYYOM-XDNNPWBZSA-N. The full InChI is InChI=1S/C30H33ClF4N6O3S/c1-40-11-9-20(16-40)29(42)41(2)26-13-19(18-4-3-5-21(12-18)30(33,34)35)6-7-24(26)38-25-15-23(32)27(14-22(25)31)45(43,44)39-28-8-10-36-17-37-28/h3-5,8,10,12,14-15,17,19-20,24,26,38H,6-7,9,11,13,16H2,1-2H3,(H,36,37,39)/t19-,20+,24-,26-/m0/s1.
What are the key properties of (3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide?
(3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide has a molecular weight of 669.15 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,1-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 139433472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).