2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C31H31ClFN5O4 — CID 166819628

IUPAC2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OCC(c4ccc(Cl)cc4F)N5)CC3)n(CC3CCO3)c2n1
InChIInChI=1S/C31H31ClFN5O4/c32-19-4-5-22(23(33)14-19)27-17-42-29-21(2-1-3-24(29)34-27)18-8-11-37(12-9-18)16-28-35-25-6-7-26(31(39)40)36-30(25)38(28)15-20-10-13-41-20/h1-7,14,18,20,27,34H,8-13,15-17H2,(H,39,40)
InChIKeySEXBYJXFNMQTNL-UHFFFAOYSA-N
MW592.07 g/mol
LogP5.64
Rot. Bonds7

About 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 166819628) has the molecular formula C31H31ClFN5O4 and a molecular weight of 592.07 g/mol. Its IUPAC name is 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID166819628
Molecular FormulaC31H31ClFN5O4
Molecular Weight592.07 g/mol
Exact Mass591.20
IUPAC Name2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OCC(c4ccc(Cl)cc4F)N5)CC3)n(CC3CCO3)c2n1
InChIInChI=1S/C31H31ClFN5O4/c32-19-4-5-22(23(33)14-19)27-17-42-29-21(2-1-3-24(29)34-27)18-8-11-37(12-9-18)16-28-35-25-6-7-26(31(39)40)36-30(25)38(28)15-20-10-13-41-20/h1-7,14,18,20,27,34H,8-13,15-17H2,(H,39,40)
InChIKeySEXBYJXFNMQTNL-UHFFFAOYSA-N
XLogP5.64
TPSA101.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.07
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-[(3R)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 177373612
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167451386
2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-chromen-8-yl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166819810
1-[2-[[4-[(3S)-3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridin-5-yl]ethanone
CID 170279522
2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methylchromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167451461
2-[[4-[2-(4-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166819812
2-[[4-[2-(5-chloro-3-fluoro-2-pyridinyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
CID 175556937
methyl 2-[[4-[3-(4-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate
CID 166935297
3-(oxetan-2-ylmethyl)-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166819685
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 166819638
2-[[4-[(2R)-2-(4-cyano-2-fluorophenyl)-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167451481
2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
CID 167451412

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 166819628) is 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-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-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OCC(c4ccc(Cl)cc4F)N5)CC3)n(CC3CCO3)c2n1.
What is the InChIKey of 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is SEXBYJXFNMQTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O4/c32-19-4-5-22(23(33)14-19)27-17-42-29-21(2-1-3-24(29)34-27)18-8-11-37(12-9-18)16-28-35-25-6-7-26(31(39)40)36-30(25)38(28)15-20-10-13-41-20/h1-7,14,18,20,27,34H,8-13,15-17H2,(H,39,40).
What are the key properties of 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 592.07 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4-chloro-2-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-8-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 166819628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).