N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C21H24F3N5O2S — CID 162677000

IUPACN-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIInChI=1S/C21H24F3N5O2S/c1-3-29-8-4-5-13(12-29)27-20-26-11-17(21(22,23)24)19(28-20)16-10-25-18-9-14(32(2,30)31)6-7-15(16)18/h6-7,9-11,13,25H,3-5,8,12H2,1-2H3,(H,26,27,28)/t13-/m0/s1
InChIKeyYBWWKUHCOLJULU-ZDUSSCGKSA-N
MW467.52 g/mol
LogP3.94
Rot. Bonds5

About N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162677000) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID162677000
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC NameN-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIInChI=1S/C21H24F3N5O2S/c1-3-29-8-4-5-13(12-29)27-20-26-11-17(21(22,23)24)19(28-20)16-10-25-18-9-14(32(2,30)31)6-7-15(16)18/h6-7,9-11,13,25H,3-5,8,12H2,1-2H3,(H,26,27,28)/t13-/m0/s1
InChIKeyYBWWKUHCOLJULU-ZDUSSCGKSA-N
XLogP3.94
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 162677000) is N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1.
What is the InChIKey of N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is YBWWKUHCOLJULU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-3-29-8-4-5-13(12-29)27-20-26-11-17(21(22,23)24)19(28-20)16-10-25-18-9-14(32(2,30)31)6-7-15(16)18/h6-7,9-11,13,25H,3-5,8,12H2,1-2H3,(H,26,27,28)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 467.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-ethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162677000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).