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

C27H25ClF3N5O3S — CID 129279256

IUPACN-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C27H25ClF3N5O3S/c1-35(25(37)27(29,30)31)18-9-7-8-17(14-18)33-26-32-15-22(28)24(34-26)21-16-36(23-13-6-5-12-20(21)23)40(38,39)19-10-3-2-4-11-19/h2-6,10-13,15-18H,7-9,14H2,1H3,(H,32,33,34)/t17-,18+/m1/s1
InChIKeyNZNVNMPGRVZPET-MSOLQXFVSA-N
MW592.04 g/mol
LogP5.73
Rot. Bonds6

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

N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 129279256) has the molecular formula C27H25ClF3N5O3S and a molecular weight of 592.04 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-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID129279256
Molecular FormulaC27H25ClF3N5O3S
Molecular Weight592.04 g/mol
Exact Mass591.13
IUPAC NameN-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C(=O)C(F)(F)F)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C27H25ClF3N5O3S/c1-35(25(37)27(29,30)31)18-9-7-8-17(14-18)33-26-32-15-22(28)24(34-26)21-16-36(23-13-6-5-12-20(21)23)40(38,39)19-10-3-2-4-11-19/h2-6,10-13,15-18H,7-9,14H2,1H3,(H,32,33,34)/t17-,18+/m1/s1
InChIKeyNZNVNMPGRVZPET-MSOLQXFVSA-N
XLogP5.73
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.04
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide with MolForge

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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-trifluoro-N-methylacetamide?
The IUPAC name of N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide (CID 129279256) is N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide.
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-trifluoro-N-methylacetamide?
The canonical SMILES for N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide is CN(C(=O)C(F)(F)F)[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is NZNVNMPGRVZPET-MSOLQXFVSA-N. The full InChI is InChI=1S/C27H25ClF3N5O3S/c1-35(25(37)27(29,30)31)18-9-7-8-17(14-18)33-26-32-15-22(28)24(34-26)21-16-36(23-13-6-5-12-20(21)23)40(38,39)19-10-3-2-4-11-19/h2-6,10-13,15-18H,7-9,14H2,1H3,(H,32,33,34)/t17-,18+/m1/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-trifluoro-N-methylacetamide?
N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 592.04 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 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-trifluoro-N-methylacetamide is sourced from PubChem (CID 129279256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).