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

C28H27ClFN5O4S — CID 167388801

IUPAC2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CC3CCN(C(=O)c4ncc(Cc5ccc(Cl)cc5F)s4)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C28H27ClFN5O4S/c29-18-2-1-17(21(30)13-18)12-20-14-31-26(40-20)27(36)34-8-5-16(6-9-34)11-24-32-22-3-4-23(28(37)38)33-25(22)35(24)15-19-7-10-39-19/h1-4,13-14,16,19H,5-12,15H2,(H,37,38)/t19-/m0/s1
InChIKeyAEFFBYRFSUNCKI-IBGZPJMESA-N
MW584.07 g/mol
LogP4.85
Rot. Bonds8

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

2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388801) has the molecular formula C28H27ClFN5O4S and a molecular weight of 584.07 g/mol. Its IUPAC name is 2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID167388801
Molecular FormulaC28H27ClFN5O4S
Molecular Weight584.07 g/mol
Exact Mass583.15
IUPAC Name2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CC3CCN(C(=O)c4ncc(Cc5ccc(Cl)cc5F)s4)CC3)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C28H27ClFN5O4S/c29-18-2-1-17(21(30)13-18)12-20-14-31-26(40-20)27(36)34-8-5-16(6-9-34)11-24-32-22-3-4-23(28(37)38)33-25(22)35(24)15-19-7-10-39-19/h1-4,13-14,16,19H,5-12,15H2,(H,37,38)/t19-/m0/s1
InChIKeyAEFFBYRFSUNCKI-IBGZPJMESA-N
XLogP4.85
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.07
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-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-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388801) is 2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CC3CCN(C(=O)c4ncc(Cc5ccc(Cl)cc5F)s4)CC3)n(C[C@@H]3CCO3)c2n1.
What is the InChIKey of 2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is AEFFBYRFSUNCKI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27ClFN5O4S/c29-18-2-1-17(21(30)13-18)12-20-14-31-26(40-20)27(36)34-8-5-16(6-9-34)11-24-32-22-3-4-23(28(37)38)33-25(22)35(24)15-19-7-10-39-19/h1-4,13-14,16,19H,5-12,15H2,(H,37,38)/t19-/m0/s1.
What are the key properties of 2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 584.07 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazole-2-carbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).