2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C30H21ClF4N4O4 — CID 155203176

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3ccc(-c4nc(OCc5ccc(Cl)cc5F)c(F)cc4F)cc3F)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C30H21ClF4N4O4/c31-18-4-3-17(21(33)11-18)14-43-29-23(35)12-22(34)27(38-29)16-2-1-15(20(32)9-16)10-26-36-24-5-6-25(30(40)41)37-28(24)39(26)13-19-7-8-42-19/h1-6,9,11-12,19H,7-8,10,13-14H2,(H,40,41)/t19-/m0/s1
InChIKeyFQTCPHLXJCGSIG-IBGZPJMESA-N
MW612.97 g/mol
LogP6.36
Rot. Bonds9

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 155203176) has the molecular formula C30H21ClF4N4O4 and a molecular weight of 612.97 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID155203176
Molecular FormulaC30H21ClF4N4O4
Molecular Weight612.97 g/mol
Exact Mass612.12
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(Cc3ccc(-c4nc(OCc5ccc(Cl)cc5F)c(F)cc4F)cc3F)n(C[C@@H]3CCO3)c2n1
InChIInChI=1S/C30H21ClF4N4O4/c31-18-4-3-17(21(33)11-18)14-43-29-23(35)12-22(34)27(38-29)16-2-1-15(20(32)9-16)10-26-36-24-5-6-25(30(40)41)37-28(24)39(26)13-19-7-8-42-19/h1-6,9,11-12,19H,7-8,10,13-14H2,(H,40,41)/t19-/m0/s1
InChIKeyFQTCPHLXJCGSIG-IBGZPJMESA-N
XLogP6.36
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.97
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]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-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 155203176) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3ccc(-c4nc(OCc5ccc(Cl)cc5F)c(F)cc4F)cc3F)n(C[C@@H]3CCO3)c2n1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is FQTCPHLXJCGSIG-IBGZPJMESA-N. The full InChI is InChI=1S/C30H21ClF4N4O4/c31-18-4-3-17(21(33)11-18)14-43-29-23(35)12-22(34)27(38-29)16-2-1-15(20(32)9-16)10-26-36-24-5-6-25(30(40)41)37-28(24)39(26)13-19-7-8-42-19/h1-6,9,11-12,19H,7-8,10,13-14H2,(H,40,41)/t19-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 612.97 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-3,5-difluoro-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 155203176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).