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

C20H22F3N5O2S — CID 145444347

IUPACN-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIInChI=1S/C20H22F3N5O2S/c1-28-7-3-4-12(11-28)26-19-25-10-16(20(21,22)23)18(27-19)15-9-24-17-8-13(31(2,29)30)5-6-14(15)17/h5-6,8-10,12,24H,3-4,7,11H2,1-2H3,(H,25,26,27)/t12-/m0/s1
InChIKeyIVBPBUTZXUYNRK-LBPRGKRZSA-N
MW453.49 g/mol
LogP3.55
Rot. Bonds4

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

N-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 145444347) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is N-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID145444347
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC NameN-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)C1
InChIInChI=1S/C20H22F3N5O2S/c1-28-7-3-4-12(11-28)26-19-25-10-16(20(21,22)23)18(27-19)15-9-24-17-8-13(31(2,29)30)5-6-14(15)17/h5-6,8-10,12,24H,3-4,7,11H2,1-2H3,(H,25,26,27)/t12-/m0/s1
InChIKeyIVBPBUTZXUYNRK-LBPRGKRZSA-N
XLogP3.55
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 145444347) is N-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CN1CCC[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-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is IVBPBUTZXUYNRK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-28-7-3-4-12(11-28)26-19-25-10-16(20(21,22)23)18(27-19)15-9-24-17-8-13(31(2,29)30)5-6-14(15)17/h5-6,8-10,12,24H,3-4,7,11H2,1-2H3,(H,25,26,27)/t12-/m0/s1.
What are the key properties of N-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 453.49 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-methylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 145444347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).