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

C23H28F3N5O2S — CID 145444314

IUPACN-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN1C[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)CC(C)(C)C1
InChIInChI=1S/C23H28F3N5O2S/c1-5-31-12-14(9-22(2,3)13-31)29-21-28-11-18(23(24,25)26)20(30-21)17-10-27-19-8-15(34(4,32)33)6-7-16(17)19/h6-8,10-11,14,27H,5,9,12-13H2,1-4H3,(H,28,29,30)/t14-/m0/s1
InChIKeyBNDKYSNTSARMHN-AWEZNQCLSA-N
MW495.57 g/mol
LogP4.58
Rot. Bonds5

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

N-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 145444314) has the molecular formula C23H28F3N5O2S and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID145444314
Molecular FormulaC23H28F3N5O2S
Molecular Weight495.57 g/mol
Exact Mass495.19
IUPAC NameN-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCN1C[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)CC(C)(C)C1
InChIInChI=1S/C23H28F3N5O2S/c1-5-31-12-14(9-22(2,3)13-31)29-21-28-11-18(23(24,25)26)20(30-21)17-10-27-19-8-15(34(4,32)33)6-7-16(17)19/h6-8,10-11,14,27H,5,9,12-13H2,1-4H3,(H,28,29,30)/t14-/m0/s1
InChIKeyBNDKYSNTSARMHN-AWEZNQCLSA-N
XLogP4.58
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[7-(methanesulfonyl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 156631275
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-[(3S)-5,5-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 142751812
7-methylsulfonyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
CID 145444136
4-(6-methylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444157
N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 154940270
4-(1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 162667027
(6R)-6-methyl-3-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720613
6-(4-methylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 162673339
2-(6-(2-fluorophenyl)pyridin-3-yl)-6-(methylsulfonyl)-1H-benzo[d]imidazole
CID 44465737
2-[5-(2-Fluorophenyl)pyridin-2-yl]-6-(methylsulfonyl)-1H-benzimidazole
CID 44465738
4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide
CID 59744533

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 145444314) is N-[(3S)-1-ethyl-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)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CCN1C[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)CC(C)(C)C1.
What is the InChIKey of N-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is BNDKYSNTSARMHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H28F3N5O2S/c1-5-31-12-14(9-22(2,3)13-31)29-21-28-11-18(23(24,25)26)20(30-21)17-10-27-19-8-15(34(4,32)33)6-7-16(17)19/h6-8,10-11,14,27H,5,9,12-13H2,1-4H3,(H,28,29,30)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 495.57 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-ethyl-5,5-dimethylpiperidin-3-yl]-4-(6-methylsulfonyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 145444314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).