2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C31H30ClFN6O3 — CID 167388658

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(n4ccc5ccc(Cc6ccc(Cl)cc6F)nc54)CC3)n(CC3CCO3)c2n1
InChIInChI=1S/C31H30ClFN6O3/c32-21-3-1-20(25(33)16-21)15-22-4-2-19-7-13-38(29(19)34-22)23-8-11-37(12-9-23)18-28-35-26-5-6-27(31(40)41)36-30(26)39(28)17-24-10-14-42-24/h1-7,13,16,23-24H,8-12,14-15,17-18H2,(H,40,41)
InChIKeyUXFORNLDFBHJDZ-UHFFFAOYSA-N
MW589.07 g/mol
LogP5.49
Rot. Bonds8

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388658) has the molecular formula C31H30ClFN6O3 and a molecular weight of 589.07 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID167388658
Molecular FormulaC31H30ClFN6O3
Molecular Weight589.07 g/mol
Exact Mass588.21
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(n4ccc5ccc(Cc6ccc(Cl)cc6F)nc54)CC3)n(CC3CCO3)c2n1
InChIInChI=1S/C31H30ClFN6O3/c32-21-3-1-20(25(33)16-21)15-22-4-2-19-7-13-38(29(19)34-22)23-8-11-37(12-9-23)18-28-35-26-5-6-27(31(40)41)36-30(26)39(28)17-24-10-14-42-24/h1-7,13,16,23-24H,8-12,14-15,17-18H2,(H,40,41)
InChIKeyUXFORNLDFBHJDZ-UHFFFAOYSA-N
XLogP5.49
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)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)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388658) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(n4ccc5ccc(Cc6ccc(Cl)cc6F)nc54)CC3)n(CC3CCO3)c2n1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is UXFORNLDFBHJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O3/c32-21-3-1-20(25(33)16-21)15-22-4-2-19-7-13-38(29(19)34-22)23-8-11-37(12-9-23)18-28-35-26-5-6-27(31(40)41)36-30(26)39(28)17-24-10-14-42-24/h1-7,13,16,23-24H,8-12,14-15,17-18H2,(H,40,41).
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 589.07 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).