3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

C22H24F3N5O3S — CID 69241200

IUPAC3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
SMILESCc1cccc([C@H](O)CNC2CCN(c3cc(C(F)(F)F)c4c(N)c(C(=O)O)sc4n3)CC2)n1
InChIInChI=1S/C22H24F3N5O3S/c1-11-3-2-4-14(28-11)15(31)10-27-12-5-7-30(8-6-12)16-9-13(22(23,24)25)17-18(26)19(21(32)33)34-20(17)29-16/h2-4,9,12,15,27,31H,5-8,10,26H2,1H3,(H,32,33)/t15-/m1/s1
InChIKeyUWHMNWLVHPNYNK-OAHLLOKOSA-N
MW495.53 g/mol
LogP3.59
Rot. Bonds6

About 3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid

3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 69241200) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is 3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID69241200
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC Name3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid
SMILESCc1cccc([C@H](O)CNC2CCN(c3cc(C(F)(F)F)c4c(N)c(C(=O)O)sc4n3)CC2)n1
InChIInChI=1S/C22H24F3N5O3S/c1-11-3-2-4-14(28-11)15(31)10-27-12-5-7-30(8-6-12)16-9-13(22(23,24)25)17-18(26)19(21(32)33)34-20(17)29-16/h2-4,9,12,15,27,31H,5-8,10,26H2,1H3,(H,32,33)/t15-/m1/s1
InChIKeyUWHMNWLVHPNYNK-OAHLLOKOSA-N
XLogP3.59
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid (CID 69241200) is 3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid is Cc1cccc([C@H](O)CNC2CCN(c3cc(C(F)(F)F)c4c(N)c(C(=O)O)sc4n3)CC2)n1.
What is the InChIKey of 3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is UWHMNWLVHPNYNK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-11-3-2-4-14(28-11)15(31)10-27-12-5-7-30(8-6-12)16-9-13(22(23,24)25)17-18(26)19(21(32)33)34-20(17)29-16/h2-4,9,12,15,27,31H,5-8,10,26H2,1H3,(H,32,33)/t15-/m1/s1.
What are the key properties of 3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid?
3-amino-6-[4-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 495.53 g/mol, XLogP of 3.59, 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-[[(2R)-2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 69241200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).