2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C27H25ClFN5O4S — CID 166715594

IUPAC2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4csc(OCc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2n1
InChIInChI=1S/C27H25ClFN5O4S/c28-18-2-1-17(20(29)11-18)14-38-27-32-23(15-39-27)16-5-8-33(9-6-16)13-24-30-21-3-4-22(26(35)36)31-25(21)34(24)12-19-7-10-37-19/h1-5,11,15,19H,6-10,12-14H2,(H,35,36)
InChIKeyWDQLCLLTQNKLPE-UHFFFAOYSA-N
MW570.05 g/mol
LogP5.04
Rot. Bonds9

About 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 166715594) has the molecular formula C27H25ClFN5O4S and a molecular weight of 570.05 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID166715594
Molecular FormulaC27H25ClFN5O4S
Molecular Weight570.05 g/mol
Exact Mass569.13
IUPAC Name2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4csc(OCc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2n1
InChIInChI=1S/C27H25ClFN5O4S/c28-18-2-1-17(20(29)11-18)14-38-27-32-23(15-39-27)16-5-8-33(9-6-16)13-24-30-21-3-4-22(26(35)36)31-25(21)34(24)12-19-7-10-37-19/h1-5,11,15,19H,6-10,12-14H2,(H,35,36)
InChIKeyWDQLCLLTQNKLPE-UHFFFAOYSA-N
XLogP5.04
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.05
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-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-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 166715594) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4csc(OCc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2n1.
What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is WDQLCLLTQNKLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O4S/c28-18-2-1-17(20(29)11-18)14-38-27-32-23(15-39-27)16-5-8-33(9-6-16)13-24-30-21-3-4-22(26(35)36)31-25(21)34(24)12-19-7-10-37-19/h1-5,11,15,19H,6-10,12-14H2,(H,35,36).
What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 570.05 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 166715594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).