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

C31H29ClFN5O3S — CID 163773827

IUPAC2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc5sc(Cc6ccc(Cl)cc6F)nc45)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C31H29ClFN5O3S/c32-20-5-4-19(23(33)15-20)14-28-36-29-22(2-1-3-26(29)42-28)18-8-11-37(12-9-18)17-27-34-24-6-7-25(31(39)40)35-30(24)38(27)16-21-10-13-41-21/h1-7,15,18,21H,8-14,16-17H2,(H,39,40)/t21-/m0/s1
InChIKeyMIRJPPQEMFDVNP-NRFANRHFSA-N
MW606.12 g/mol
LogP6.29
Rot. Bonds8

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

2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 163773827) has the molecular formula C31H29ClFN5O3S and a molecular weight of 606.12 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID163773827
Molecular FormulaC31H29ClFN5O3S
Molecular Weight606.12 g/mol
Exact Mass605.17
IUPAC Name2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc5sc(Cc6ccc(Cl)cc6F)nc45)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C31H29ClFN5O3S/c32-20-5-4-19(23(33)15-20)14-28-36-29-22(2-1-3-26(29)42-28)18-8-11-37(12-9-18)17-27-34-24-6-7-25(31(39)40)35-30(24)38(27)16-21-10-13-41-21/h1-7,15,18,21H,8-14,16-17H2,(H,39,40)/t21-/m0/s1
InChIKeyMIRJPPQEMFDVNP-NRFANRHFSA-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-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]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-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 163773827) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc5sc(Cc6ccc(Cl)cc6F)nc45)CC3)n(C[C@@H]3CCO3)c2n1.
What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is MIRJPPQEMFDVNP-NRFANRHFSA-N. The full InChI is InChI=1S/C31H29ClFN5O3S/c32-20-5-4-19(23(33)15-20)14-28-36-29-22(2-1-3-26(29)42-28)18-8-11-37(12-9-18)17-27-34-24-6-7-25(31(39)40)35-30(24)38(27)16-21-10-13-41-21/h1-7,15,18,21H,8-14,16-17H2,(H,39,40)/t21-/m0/s1.
What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[4-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]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-[2-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-4-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 163773827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).