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

C30H27FN8O4 — CID 139208527

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

2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 139208527) has the molecular formula C30H27FN8O4 and a molecular weight of 582.60 g/mol. Its IUPAC name is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 139208527
• Molecular Formula: C30H27FN8O4
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.21
• IUPAC Name: 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: C[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)nc2n1Cc1ncco1
• InChI: InChI=1S/C30H27FN8O4/c1-19-15-38(25-3-2-4-27(36-25)43-18-21-6-5-20(14-32)13-22(21)31)11-10-37(19)16-26-34-23-7-8-24(30(40)41)35-29(23)39(26)17-28-33-9-12-42-28/h2-9,12-13,19H,10-11,15-18H2,1H3,(H,40,41)/t19-/m0/s1
• InChIKey: JPAUHWKLVGRYBD-IBGZPJMESA-N
• XLogP: 3.86
• TPSA: 146.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 139208527) is 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is C[C@H]1CN(c2cccc(OCc3ccc(C#N)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)nc2n1Cc1ncco1.

What is the InChIKey of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is JPAUHWKLVGRYBD-IBGZPJMESA-N. The full InChI is InChI=1S/C30H27FN8O4/c1-19-15-38(25-3-2-4-27(36-25)43-18-21-6-5-20(14-32)13-22(21)31)11-10-37(19)16-26-34-23-7-8-24(30(40)41)35-29(23)39(26)17-28-33-9-12-42-28/h2-9,12-13,19H,10-11,15-18H2,1H3,(H,40,41)/t19-/m0/s1.

What are the key properties of 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 582.60 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-methylpiperazin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 139208527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).