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

C28H20ClF3N4O4S — CID 162724921

IUPAC2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3cc(F)c(-c4csc(OCc5ccc(Cl)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C28H20ClF3N4O4S/c29-16-2-1-14(19(30)9-16)12-40-28-35-24(13-41-28)18-10-20(31)15(7-21(18)32)8-25-33-22-3-4-23(27(37)38)34-26(22)36(25)11-17-5-6-39-17/h1-4,7,9-10,13,17H,5-6,8,11-12H2,(H,37,38)/t17-/m0/s1
InChIKeyFMQIRYIXUTYEMU-KRWDZBQOSA-N
MW601.01 g/mol
LogP6.28
Rot. Bonds9

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

2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 162724921) has the molecular formula C28H20ClF3N4O4S and a molecular weight of 601.01 g/mol. Its IUPAC name is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]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)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID162724921
Molecular FormulaC28H20ClF3N4O4S
Molecular Weight601.01 g/mol
Exact Mass600.08
IUPAC Name2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3cc(F)c(-c4csc(OCc5ccc(Cl)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C28H20ClF3N4O4S/c29-16-2-1-14(19(30)9-16)12-40-28-35-24(13-41-28)18-10-20(31)15(7-21(18)32)8-25-33-22-3-4-23(27(37)38)34-26(22)36(25)11-17-5-6-39-17/h1-4,7,9-10,13,17H,5-6,8,11-12H2,(H,37,38)/t17-/m0/s1
InChIKeyFMQIRYIXUTYEMU-KRWDZBQOSA-N
XLogP6.28
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.01
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]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)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]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)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 162724921) is 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]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)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]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)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4csc(OCc5ccc(Cl)cc5F)n4)cc3F)n(C[C@@H]3CCO3)c2n1.
What is the InChIKey of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is FMQIRYIXUTYEMU-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H20ClF3N4O4S/c29-16-2-1-14(19(30)9-16)12-40-28-35-24(13-41-28)18-10-20(31)15(7-21(18)32)8-25-33-22-3-4-23(27(37)38)34-26(22)36(25)11-17-5-6-39-17/h1-4,7,9-10,13,17H,5-6,8,11-12H2,(H,37,38)/t17-/m0/s1.
What are the key properties of 2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[4-[2-[(4-chloro-2-fluorophenyl)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 601.01 g/mol, XLogP of 6.28, 9 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)methoxy]-1,3-thiazol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 162724921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).