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

C20H22F3N5O2S — CID 162673726

IUPAC4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C20H22F3N5O2S/c1-2-31(29,30)13-5-6-14-15(10-25-17(14)8-13)18-16(20(21,22)23)11-26-19(28-18)27-12-4-3-7-24-9-12/h5-6,8,10-12,24-25H,2-4,7,9H2,1H3,(H,26,27,28)/t12-/m0/s1
InChIKeyXHVOFZVQIPBPRX-LBPRGKRZSA-N
MW453.49 g/mol
LogP3.60
Rot. Bonds5

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

4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 162673726) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID162673726
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Name4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C20H22F3N5O2S/c1-2-31(29,30)13-5-6-14-15(10-25-17(14)8-13)18-16(20(21,22)23)11-26-19(28-18)27-12-4-3-7-24-9-12/h5-6,8,10-12,24-25H,2-4,7,9H2,1H3,(H,26,27,28)/t12-/m0/s1
InChIKeyXHVOFZVQIPBPRX-LBPRGKRZSA-N
XLogP3.60
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 162673726) is 4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CCS(=O)(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of 4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is XHVOFZVQIPBPRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22F3N5O2S/c1-2-31(29,30)13-5-6-14-15(10-25-17(14)8-13)18-16(20(21,22)23)11-26-19(28-18)27-12-4-3-7-24-9-12/h5-6,8,10-12,24-25H,2-4,7,9H2,1H3,(H,26,27,28)/t12-/m0/s1.
What are the key properties of 4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 453.49 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethylsulfonyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 162673726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).