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

C31H30ClFN6O3 — CID 167388671

IUPAC2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2c(n1)nc(CN1CCC(c3c[nH]c4ccc(Cc5ccc(Cl)cc5F)nc34)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C31H30ClFN6O3/c32-20-2-1-19(24(33)14-20)13-21-3-4-25-29(35-21)23(15-34-25)18-7-10-38(11-8-18)17-28-37-30-27(6-5-26(36-30)31(40)41)39(28)16-22-9-12-42-22/h1-6,14-15,18,22,34H,7-13,16-17H2,(H,40,41)/t22-/m0/s1
InChIKeyHUXUIOIVPOSCDG-QFIPXVFZSA-N
MW589.07 g/mol
LogP5.56
Rot. Bonds8

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

2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388671) has the molecular formula C31H30ClFN6O3 and a molecular weight of 589.07 g/mol. Its IUPAC name is 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID167388671
Molecular FormulaC31H30ClFN6O3
Molecular Weight589.07 g/mol
Exact Mass588.21
IUPAC Name2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2c(n1)nc(CN1CCC(c3c[nH]c4ccc(Cc5ccc(Cl)cc5F)nc34)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C31H30ClFN6O3/c32-20-2-1-19(24(33)14-20)13-21-3-4-25-29(35-21)23(15-34-25)18-7-10-38(11-8-18)17-28-37-30-27(6-5-26(36-30)31(40)41)39(28)16-22-9-12-42-22/h1-6,14-15,18,22,34H,7-13,16-17H2,(H,40,41)/t22-/m0/s1
InChIKeyHUXUIOIVPOSCDG-QFIPXVFZSA-N
XLogP5.56
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(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-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388671) is 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2c(n1)nc(CN1CCC(c3c[nH]c4ccc(Cc5ccc(Cl)cc5F)nc34)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is HUXUIOIVPOSCDG-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H30ClFN6O3/c32-20-2-1-19(24(33)14-20)13-21-3-4-25-29(35-21)23(15-34-25)18-7-10-38(11-8-18)17-28-37-30-27(6-5-26(36-30)31(40)41)39(28)16-22-9-12-42-22/h1-6,14-15,18,22,34H,7-13,16-17H2,(H,40,41)/t22-/m0/s1.
What are the key properties of 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 589.07 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-[(4-chloro-2-fluorophenyl)methyl]-1H-pyrrolo[3,2-b]pyridin-3-yl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).