3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C21H23F3N6O2S — CID 21064650

IUPAC3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nc(N3CCC(NC[C@H](O)c4ccccn4)CC3)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C21H23F3N6O2S/c22-21(23,24)12-9-15(29-20-16(12)17(25)18(33-20)19(26)32)30-7-4-11(5-8-30)28-10-14(31)13-3-1-2-6-27-13/h1-3,6,9,11,14,28,31H,4-5,7-8,10,25H2,(H2,26,32)/t14-/m0/s1
InChIKeyDLKOMYIFIGEAEK-AWEZNQCLSA-N
MW480.52 g/mol
LogP2.68
Rot. Bonds6

About 3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 21064650) has the molecular formula C21H23F3N6O2S and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID21064650
Molecular FormulaC21H23F3N6O2S
Molecular Weight480.52 g/mol
Exact Mass480.16
IUPAC Name3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nc(N3CCC(NC[C@H](O)c4ccccn4)CC3)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C21H23F3N6O2S/c22-21(23,24)12-9-15(29-20-16(12)17(25)18(33-20)19(26)32)30-7-4-11(5-8-30)28-10-14(31)13-3-1-2-6-27-13/h1-3,6,9,11,14,28,31H,4-5,7-8,10,25H2,(H2,26,32)/t14-/m0/s1
InChIKeyDLKOMYIFIGEAEK-AWEZNQCLSA-N
XLogP2.68
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 21064650) is 3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(N3CCC(NC[C@H](O)c4ccccn4)CC3)cc(C(F)(F)F)c2c1N.
What is the InChIKey of 3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DLKOMYIFIGEAEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23F3N6O2S/c22-21(23,24)12-9-15(29-20-16(12)17(25)18(33-20)19(26)32)30-7-4-11(5-8-30)28-10-14(31)13-3-1-2-6-27-13/h1-3,6,9,11,14,28,31H,4-5,7-8,10,25H2,(H2,26,32)/t14-/m0/s1.
What are the key properties of 3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[[(2S)-2-hydroxy-2-pyridin-2-ylethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 21064650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).