3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid

C25H30F2N4O4S — CID 22269074

IUPAC3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESCCCc1cc(N2CCC(NCC(O)c3ccc(OC(F)F)cc3)CC2)nc2sc(C(=O)O)c(N)c12
InChIInChI=1S/C25H30F2N4O4S/c1-2-3-15-12-19(30-23-20(15)21(28)22(36-23)24(33)34)31-10-8-16(9-11-31)29-13-18(32)14-4-6-17(7-5-14)35-25(26)27/h4-7,12,16,18,25,29,32H,2-3,8-11,13,28H2,1H3,(H,33,34)
InChIKeyYOUNZCMMXZNUDI-UHFFFAOYSA-N
MW520.60 g/mol
LogP4.42
Rot. Bonds10

About 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid

3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (PubChem CID 22269074) has the molecular formula C25H30F2N4O4S and a molecular weight of 520.60 g/mol. Its IUPAC name is 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
PubChem CID22269074
Molecular FormulaC25H30F2N4O4S
Molecular Weight520.60 g/mol
Exact Mass520.20
IUPAC Name3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
SMILESCCCc1cc(N2CCC(NCC(O)c3ccc(OC(F)F)cc3)CC2)nc2sc(C(=O)O)c(N)c12
InChIInChI=1S/C25H30F2N4O4S/c1-2-3-15-12-19(30-23-20(15)21(28)22(36-23)24(33)34)31-10-8-16(9-11-31)29-13-18(32)14-4-6-17(7-5-14)35-25(26)27/h4-7,12,16,18,25,29,32H,2-3,8-11,13,28H2,1H3,(H,33,34)
InChIKeyYOUNZCMMXZNUDI-UHFFFAOYSA-N
XLogP4.42
TPSA120.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-6-[4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269262
3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269344
3-amino-6-[4-[[2-hydroxy-2-(4-phenylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
CID 161274110
3-amino-6-[4-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586226
3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586268
3-amino-6-[4-[[2-hydroxy-2-(4-pyrimidin-5-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23586272
3-amino-6-[4-[[2-hydroxy-2-[4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 23405991
3-amino-6-[4-[[2-hydroxy-2-(4-morpholin-4-ylphenyl)ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide;methane
CID 162198529
[3-amino-6-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridin-2-yl] carbamate
CID 69132133
methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate
CID 23586351
methane;methyl 2-[[4-[2-[[1-(3-amino-2-carbamoyl-4-propylthieno[2,3-b]pyridin-6-yl)piperidin-4-yl]amino]-1-hydroxyethyl]benzoyl]amino]acetate
CID 160790249
3-amino-6-[4-[[2-hydroxy-2-[4-[(3-nitrophenyl)methylcarbamoyl]phenyl]ethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22269101

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid (CID 22269074) is 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is CCCc1cc(N2CCC(NCC(O)c3ccc(OC(F)F)cc3)CC2)nc2sc(C(=O)O)c(N)c12.
What is the InChIKey of 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is YOUNZCMMXZNUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O4S/c1-2-3-15-12-19(30-23-20(15)21(28)22(36-23)24(33)34)31-10-8-16(9-11-31)29-13-18(32)14-4-6-17(7-5-14)35-25(26)27/h4-7,12,16,18,25,29,32H,2-3,8-11,13,28H2,1H3,(H,33,34).
What are the key properties of 3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid?
3-amino-6-[4-[[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 520.60 g/mol, XLogP of 4.42, 10 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-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 22269074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).