2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C29H30ClFN6O4 — CID 134611132

IUPAC2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)nc2n1C[C@@H]1CCO1
InChIInChI=1S/C29H30ClFN6O4/c1-18-14-36(25-3-2-4-27(34-25)41-17-19-5-6-20(30)13-22(19)31)11-10-35(18)16-26-32-23-7-8-24(29(38)39)33-28(23)37(26)15-21-9-12-40-21/h2-8,13,18,21H,9-12,14-17H2,1H3,(H,38,39)/t18-,21-/m0/s1
InChIKeyRKYFCKIFKKELMF-RXVVDRJESA-N
MW581.05 g/mol
LogP4.40
Rot. Bonds9

About 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 134611132) has the molecular formula C29H30ClFN6O4 and a molecular weight of 581.05 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
PubChem CID134611132
Molecular FormulaC29H30ClFN6O4
Molecular Weight581.05 g/mol
Exact Mass580.20
IUPAC Name2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
SMILESC[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)nc2n1C[C@@H]1CCO1
InChIInChI=1S/C29H30ClFN6O4/c1-18-14-36(25-3-2-4-27(34-25)41-17-19-5-6-20(30)13-22(19)31)11-10-35(18)16-26-32-23-7-8-24(29(38)39)33-28(23)37(26)15-21-9-12-40-21/h2-8,13,18,21H,9-12,14-17H2,1H3,(H,38,39)/t18-,21-/m0/s1
InChIKeyRKYFCKIFKKELMF-RXVVDRJESA-N
XLogP4.40
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.05
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]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-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The IUPAC name of 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 134611132) is 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)nc2n1C[C@@H]1CCO1.
What is the InChIKey of 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
The InChIKey is RKYFCKIFKKELMF-RXVVDRJESA-N. The full InChI is InChI=1S/C29H30ClFN6O4/c1-18-14-36(25-3-2-4-27(34-25)41-17-19-5-6-20(30)13-22(19)31)11-10-35(18)16-26-32-23-7-8-24(29(38)39)33-28(23)37(26)15-21-9-12-40-21/h2-8,13,18,21H,9-12,14-17H2,1H3,(H,38,39)/t18-,21-/m0/s1.
What are the key properties of 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?
2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 581.05 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 134611132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).