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2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C31H29ClFN5O3S — CID 167388794

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4csc5ccc(Cc6ccc(Cl)cc6F)nc45)CC3)n(CC3CCO3)c2n1
InChIInChI=1S/C31H29ClFN5O3S/c32-20-2-1-19(24(33)14-20)13-21-3-6-27-29(34-21)23(17-42-27)18-7-10-37(11-8-18)16-28-35-25-4-5-26(31(39)40)36-30(25)38(28)15-22-9-12-41-22/h1-6,14,17-18,22H,7-13,15-16H2,(H,39,40)
InChIKeyDGWBINQZWUZXFQ-UHFFFAOYSA-N
MW606.12 g/mol
LogP6.29
Rot. Bonds8

About 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388794) has the molecular formula C31H29ClFN5O3S and a molecular weight of 606.12 g/mol. Its IUPAC name is 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID167388794
Molecular FormulaC31H29ClFN5O3S
Molecular Weight606.12 g/mol
Exact Mass605.17
IUPAC Name2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4csc5ccc(Cc6ccc(Cl)cc6F)nc45)CC3)n(CC3CCO3)c2n1
InChIInChI=1S/C31H29ClFN5O3S/c32-20-2-1-19(24(33)14-20)13-21-3-6-27-29(34-21)23(17-42-27)18-7-10-37(11-8-18)16-28-35-25-4-5-26(31(39)40)36-30(25)38(28)15-22-9-12-41-22/h1-6,14,17-18,22H,7-13,15-16H2,(H,39,40)
InChIKeyDGWBINQZWUZXFQ-UHFFFAOYSA-N
XLogP6.29
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.12
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388794) is 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4csc5ccc(Cc6ccc(Cl)cc6F)nc45)CC3)n(CC3CCO3)c2n1.
What is the InChIKey of 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is DGWBINQZWUZXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O3S/c32-20-2-1-19(24(33)14-20)13-21-3-6-27-29(34-21)23(17-42-27)18-7-10-37(11-8-18)16-28-35-25-4-5-26(31(39)40)36-30(25)38(28)15-22-9-12-41-22/h1-6,14,17-18,22H,7-13,15-16H2,(H,39,40).
What are the key properties of 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 606.12 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]thieno[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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