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

C29H31ClFN5O3S — CID 163881881

IUPAC2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCC1(Cn2c(CC3CCN(Cc4nc(Cc5ccc(Cl)cc5F)cs4)CC3)nc3ccc(C(=O)O)nc32)CCO1
InChIInChI=1S/C29H31ClFN5O3S/c1-29(8-11-39-29)17-36-25(33-23-4-5-24(28(37)38)34-27(23)36)12-18-6-9-35(10-7-18)15-26-32-21(16-40-26)13-19-2-3-20(30)14-22(19)31/h2-5,14,16,18H,6-13,15,17H2,1H3,(H,37,38)
InChIKeyPTYGXAUUPPIMNE-UHFFFAOYSA-N
MW584.12 g/mol
LogP5.60
Rot. Bonds9

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

2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 163881881) has the molecular formula C29H31ClFN5O3S and a molecular weight of 584.12 g/mol. Its IUPAC name is 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID163881881
Molecular FormulaC29H31ClFN5O3S
Molecular Weight584.12 g/mol
Exact Mass583.18
IUPAC Name2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESCC1(Cn2c(CC3CCN(Cc4nc(Cc5ccc(Cl)cc5F)cs4)CC3)nc3ccc(C(=O)O)nc32)CCO1
InChIInChI=1S/C29H31ClFN5O3S/c1-29(8-11-39-29)17-36-25(33-23-4-5-24(28(37)38)34-27(23)36)12-18-6-9-35(10-7-18)15-26-32-21(16-40-26)13-19-2-3-20(30)14-22(19)31/h2-5,14,16,18H,6-13,15,17H2,1H3,(H,37,38)
InChIKeyPTYGXAUUPPIMNE-UHFFFAOYSA-N
XLogP5.60
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-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-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 163881881) is 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is CC1(Cn2c(CC3CCN(Cc4nc(Cc5ccc(Cl)cc5F)cs4)CC3)nc3ccc(C(=O)O)nc32)CCO1.
What is the InChIKey of 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is PTYGXAUUPPIMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O3S/c1-29(8-11-39-29)17-36-25(33-23-4-5-24(28(37)38)34-27(23)36)12-18-6-9-35(10-7-18)15-26-32-21(16-40-26)13-19-2-3-20(30)14-22(19)31/h2-5,14,16,18H,6-13,15,17H2,1H3,(H,37,38).
What are the key properties of 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 584.12 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-[(4-chloro-2-fluorophenyl)methyl]-1,3-thiazol-2-yl]methyl]piperidin-4-yl]methyl]-3-[(2-methyloxetan-2-yl)methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 163881881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).