3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C22H25F3N6O3S — CID 21064705

IUPAC3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(C(O)CNC2CCN(c3cc(C(F)(F)F)c4c(N)c(C(N)=O)sc4n3)CC2)n1
InChIInChI=1S/C22H25F3N6O3S/c1-34-16-4-2-3-13(29-16)14(32)10-28-11-5-7-31(8-6-11)15-9-12(22(23,24)25)17-18(26)19(20(27)33)35-21(17)30-15/h2-4,9,11,14,28,32H,5-8,10,26H2,1H3,(H2,27,33)
InChIKeyDRPOCFDEKQPVLI-UHFFFAOYSA-N
MW510.54 g/mol
LogP2.69
Rot. Bonds7

About 3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 21064705) has the molecular formula C22H25F3N6O3S and a molecular weight of 510.54 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID21064705
Molecular FormulaC22H25F3N6O3S
Molecular Weight510.54 g/mol
Exact Mass510.17
IUPAC Name3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cccc(C(O)CNC2CCN(c3cc(C(F)(F)F)c4c(N)c(C(N)=O)sc4n3)CC2)n1
InChIInChI=1S/C22H25F3N6O3S/c1-34-16-4-2-3-13(29-16)14(32)10-28-11-5-7-31(8-6-11)15-9-12(22(23,24)25)17-18(26)19(20(27)33)35-21(17)30-15/h2-4,9,11,14,28,32H,5-8,10,26H2,1H3,(H2,27,33)
InChIKeyDRPOCFDEKQPVLI-UHFFFAOYSA-N
XLogP2.69
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 21064705) is 3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is COc1cccc(C(O)CNC2CCN(c3cc(C(F)(F)F)c4c(N)c(C(N)=O)sc4n3)CC2)n1.
What is the InChIKey of 3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DRPOCFDEKQPVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3S/c1-34-16-4-2-3-13(29-16)14(32)10-28-11-5-7-31(8-6-11)15-9-12(22(23,24)25)17-18(26)19(20(27)33)35-21(17)30-15/h2-4,9,11,14,28,32H,5-8,10,26H2,1H3,(H2,27,33).
What are the key properties of 3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 510.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-[4-[[2-hydroxy-2-(6-methoxy-2-pyridinyl)ethyl]amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 21064705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).