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

C21H24F3N5O2S — CID 142751882

IUPACN-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIInChI=1S/C21H24F3N5O2S/c1-20(2)7-12(8-25-11-20)28-19-27-10-16(21(22,23)24)18(29-19)15-9-26-17-6-13(32(3,30)31)4-5-14(15)17/h4-6,9-10,12,25-26H,7-8,11H2,1-3H3,(H,27,28,29)/t12-/m0/s1
InChIKeyMJLQPTUXPJMBNG-LBPRGKRZSA-N
MW467.52 g/mol
LogP3.85
Rot. Bonds4

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

N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 142751882) has the molecular formula C21H24F3N5O2S and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID142751882
Molecular FormulaC21H24F3N5O2S
Molecular Weight467.52 g/mol
Exact Mass467.16
IUPAC NameN-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIInChI=1S/C21H24F3N5O2S/c1-20(2)7-12(8-25-11-20)28-19-27-10-16(21(22,23)24)18(29-19)15-9-26-17-6-13(32(3,30)31)4-5-14(15)17/h4-6,9-10,12,25-26H,7-8,11H2,1-3H3,(H,27,28,29)/t12-/m0/s1
InChIKeyMJLQPTUXPJMBNG-LBPRGKRZSA-N
XLogP3.85
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 142751882) is N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CC1(C)CNC[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)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is MJLQPTUXPJMBNG-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24F3N5O2S/c1-20(2)7-12(8-25-11-20)28-19-27-10-16(21(22,23)24)18(29-19)15-9-26-17-6-13(32(3,30)31)4-5-14(15)17/h4-6,9-10,12,25-26H,7-8,11H2,1-3H3,(H,27,28,29)/t12-/m0/s1.
What are the key properties of N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-5,5-dimethylpiperidin-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 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 142751882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).