2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide

C29H30ClF2N7O3 — CID 170427905

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide (PubChem CID 170427905) has the molecular formula C29H30ClF2N7O3 and a molecular weight of 598.05 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide
• PubChem CID: 170427905
• Molecular Formula: C29H30ClF2N7O3
• Molecular Weight: 598.05 g/mol
• Exact Mass: 597.21
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide
• SMILES: NC(=NO)c1cc2nc(CN3CCC(c4ccc(F)c(OCc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2cn1
• InChI: InChI=1S/C29H30ClF2N7O3/c30-19-2-1-18(22(32)11-19)16-42-29-21(31)3-4-23(36-29)17-5-8-38(9-6-17)15-27-35-24-12-25(28(33)37-40)34-13-26(24)39(27)14-20-7-10-41-20/h1-4,11-13,17,20,40H,5-10,14-16H2,(H2,33,37)
• InChIKey: BKIPCOXNARGTIZ-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 123.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.05
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide (CID 170427905) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide is NC(=NO)c1cc2nc(CN3CCC(c4ccc(F)c(OCc5ccc(Cl)cc5F)n4)CC3)n(CC3CCO3)c2cn1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide?

The InChIKey is BKIPCOXNARGTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N7O3/c30-19-2-1-18(22(32)11-19)16-42-29-21(31)3-4-23(36-29)17-5-8-38(9-6-17)15-27-35-24-12-25(28(33)37-40)34-13-26(24)39(27)14-20-7-10-41-20/h1-4,11-13,17,20,40H,5-10,14-16H2,(H2,33,37).

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide has a molecular weight of 598.05 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-5-fluoro-2-pyridinyl]piperidin-1-yl]methyl]-N'-hydroxy-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridine-6-carboximidamide is sourced from PubChem (CID 170427905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).