4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide

C21H20F3N5O2S — CID 171087672

IUPAC4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide
SMILESNS(=O)c1ccc(Nc2ncc(C3CCC(Oc4cnccc4C(F)(F)F)C3)cn2)cc1
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)18-7-8-26-12-19(18)31-16-4-1-13(9-16)14-10-27-20(28-11-14)29-15-2-5-17(6-3-15)32(25)30/h2-3,5-8,10-13,16H,1,4,9,25H2,(H,27,28,29)
InChIKeyWAYDVPZXKYCOHH-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.33
Rot. Bonds6

About 4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide

4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide (PubChem CID 171087672) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is 4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide.

Molecular Properties

Compound Name4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide
PubChem CID171087672
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC Name4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide
SMILESNS(=O)c1ccc(Nc2ncc(C3CCC(Oc4cnccc4C(F)(F)F)C3)cn2)cc1
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)18-7-8-26-12-19(18)31-16-4-1-13(9-16)14-10-27-20(28-11-14)29-15-2-5-17(6-3-15)32(25)30/h2-3,5-8,10-13,16H,1,4,9,25H2,(H,27,28,29)
InChIKeyWAYDVPZXKYCOHH-UHFFFAOYSA-N
XLogP4.33
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide?
The IUPAC name of 4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide (CID 171087672) is 4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide.
What is the SMILES notation for 4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide?
The canonical SMILES for 4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide is NS(=O)c1ccc(Nc2ncc(C3CCC(Oc4cnccc4C(F)(F)F)C3)cn2)cc1.
What is the InChIKey of 4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide?
The InChIKey is WAYDVPZXKYCOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c22-21(23,24)18-7-8-26-12-19(18)31-16-4-1-13(9-16)14-10-27-20(28-11-14)29-15-2-5-17(6-3-15)32(25)30/h2-3,5-8,10-13,16H,1,4,9,25H2,(H,27,28,29).
What are the key properties of 4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide?
4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide has a molecular weight of 463.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-[[4-(trifluoromethyl)-3-pyridinyl]oxy]cyclopentyl]pyrimidin-2-yl]amino]benzenesulfinamide is sourced from PubChem (CID 171087672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).