(2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid

C30H35ClF4N6O5S — CID 139433615

IUPAC(2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid
SMILESCC(C)[C@H](N)C(=O)N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=CO
InChIInChI=1S/C29H33ClF4N6O3S.CH2O2/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;2-1-3/h4-6,9-11,13-16,18,22,24,27,38H,7-8,12,35H2,1-3H3,(H,36,37,39);1H,(H,2,3)/t18-,22-,24-,27-;/m0./s1
InChIKeyPTGWQTFKPDQANM-NWEJVDRHSA-N
MW703.16 g/mol
LogP5.35
Rot. Bonds9

About (2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid

(2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid (PubChem CID 139433615) has the molecular formula C30H35ClF4N6O5S and a molecular weight of 703.16 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid
PubChem CID139433615
Molecular FormulaC30H35ClF4N6O5S
Molecular Weight703.16 g/mol
Exact Mass702.20
IUPAC Name(2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid
SMILESCC(C)[C@H](N)C(=O)N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=CO
InChIInChI=1S/C29H33ClF4N6O3S.CH2O2/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;2-1-3/h4-6,9-11,13-16,18,22,24,27,38H,7-8,12,35H2,1-3H3,(H,36,37,39);1H,(H,2,3)/t18-,22-,24-,27-;/m0./s1
InChIKeyPTGWQTFKPDQANM-NWEJVDRHSA-N
XLogP5.35
TPSA167.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.16
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid?
The IUPAC name of (2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid (CID 139433615) is (2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid.
What is the SMILES notation for (2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid?
The canonical SMILES for (2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid is CC(C)[C@H](N)C(=O)N(C)[C@H]1C[C@@H](c2cccc(C(F)(F)F)c2)CC[C@@H]1Nc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl.O=CO.
What is the InChIKey of (2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid?
The InChIKey is PTGWQTFKPDQANM-NWEJVDRHSA-N. The full InChI is InChI=1S/C29H33ClF4N6O3S.CH2O2/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;2-1-3/h4-6,9-11,13-16,18,22,24,27,38H,7-8,12,35H2,1-3H3,(H,36,37,39);1H,(H,2,3)/t18-,22-,24-,27-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid?
(2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid has a molecular weight of 703.16 g/mol, XLogP of 5.35, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S,2S,5S)-2-[2-chloro-5-fluoro-4-(pyrimidin-4-ylsulfamoyl)anilino]-5-[3-(trifluoromethyl)phenyl]cyclohexyl]-N,3-dimethylbutanamide;formic acid is sourced from PubChem (CID 139433615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).