N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide

C26H23ClF3N5O3S — CID 118425841

IUPACN-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)C(F)(F)F
InChIInChI=1S/C26H23ClF3N5O3S/c27-21-14-31-25(33-17-8-6-7-16(13-17)32-24(36)26(28,29)30)34-23(21)20-15-35(22-12-5-4-11-19(20)22)39(37,38)18-9-2-1-3-10-18/h1-5,9-12,14-17H,6-8,13H2,(H,32,36)(H,31,33,34)/t16-,17+/m0/s1
InChIKeyRKGQFFVEFBWVBX-DLBZAZTESA-N
MW578.02 g/mol
LogP5.39
Rot. Bonds6

About N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide

N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide (PubChem CID 118425841) has the molecular formula C26H23ClF3N5O3S and a molecular weight of 578.02 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
PubChem CID118425841
Molecular FormulaC26H23ClF3N5O3S
Molecular Weight578.02 g/mol
Exact Mass577.12
IUPAC NameN-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)C(F)(F)F
InChIInChI=1S/C26H23ClF3N5O3S/c27-21-14-31-25(33-17-8-6-7-16(13-17)32-24(36)26(28,29)30)34-23(21)20-15-35(22-12-5-4-11-19(20)22)39(37,38)18-9-2-1-3-10-18/h1-5,9-12,14-17H,6-8,13H2,(H,32,36)(H,31,33,34)/t16-,17+/m0/s1
InChIKeyRKGQFFVEFBWVBX-DLBZAZTESA-N
XLogP5.39
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.02
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide (CID 118425841) is N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide is O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)C(F)(F)F.
What is the InChIKey of N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?
The InChIKey is RKGQFFVEFBWVBX-DLBZAZTESA-N. The full InChI is InChI=1S/C26H23ClF3N5O3S/c27-21-14-31-25(33-17-8-6-7-16(13-17)32-24(36)26(28,29)30)34-23(21)20-15-35(22-12-5-4-11-19(20)22)39(37,38)18-9-2-1-3-10-18/h1-5,9-12,14-17H,6-8,13H2,(H,32,36)(H,31,33,34)/t16-,17+/m0/s1.
What are the key properties of N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide?
N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide has a molecular weight of 578.02 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118425841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).