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

C25H25F3N6O2S — CID 11307086

IUPAC3-amino-6-[4-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nc(N3CCC(NCC(O)c4ccc5ccccc5n4)CC3)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C25H25F3N6O2S/c26-25(27,28)15-11-19(33-24-20(15)21(29)22(37-24)23(30)36)34-9-7-14(8-10-34)31-12-18(35)17-6-5-13-3-1-2-4-16(13)32-17/h1-6,11,14,18,31,35H,7-10,12,29H2,(H2,30,36)
InChIKeyXDUGNUNSBVYFFU-UHFFFAOYSA-N
MW530.58 g/mol
LogP3.84
Rot. Bonds6

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

3-amino-6-[4-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 11307086) has the molecular formula C25H25F3N6O2S and a molecular weight of 530.58 g/mol. Its IUPAC name is 3-amino-6-[4-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-[4-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID11307086
Molecular FormulaC25H25F3N6O2S
Molecular Weight530.58 g/mol
Exact Mass530.17
IUPAC Name3-amino-6-[4-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESNC(=O)c1sc2nc(N3CCC(NCC(O)c4ccc5ccccc5n4)CC3)cc(C(F)(F)F)c2c1N
InChIInChI=1S/C25H25F3N6O2S/c26-25(27,28)15-11-19(33-24-20(15)21(29)22(37-24)23(30)36)34-9-7-14(8-10-34)31-12-18(35)17-6-5-13-3-1-2-4-16(13)32-17/h1-6,11,14,18,31,35H,7-10,12,29H2,(H2,30,36)
InChIKeyXDUGNUNSBVYFFU-UHFFFAOYSA-N
XLogP3.84
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.58
LogP ≤ 53.84
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-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-[4-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 11307086) is 3-amino-6-[4-[(2-hydroxy-2-quinolin-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-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-[4-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(N3CCC(NCC(O)c4ccc5ccccc5n4)CC3)cc(C(F)(F)F)c2c1N.
What is the InChIKey of 3-amino-6-[4-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is XDUGNUNSBVYFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O2S/c26-25(27,28)15-11-19(33-24-20(15)21(29)22(37-24)23(30)36)34-9-7-14(8-10-34)31-12-18(35)17-6-5-13-3-1-2-4-16(13)32-17/h1-6,11,14,18,31,35H,7-10,12,29H2,(H2,30,36).
What are the key properties of 3-amino-6-[4-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?
3-amino-6-[4-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 530.58 g/mol, XLogP of 3.84, 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-[(2-hydroxy-2-quinolin-2-ylethyl)amino]piperidin-1-yl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 11307086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).