1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine

C32H33FN8 — CID 137167086

About 1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine

1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine (PubChem CID 137167086) has the molecular formula C32H33FN8 and a molecular weight of 548.67 g/mol. Its IUPAC name is 1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine
• PubChem CID: 137167086
• Molecular Formula: C32H33FN8
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.28
• IUPAC Name: 1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine
• SMILES: CC/N=C(\c1nc2c(-c3cc(F)cc(CNC)c3)cncc2[nH]1)c1cc(-c2cncc(CN3CCC3)c2)cnc1C
• InChI: InChI=1S/C32H33FN8/c1-4-37-31(27-12-25(16-38-20(27)2)24-9-22(14-35-15-24)19-41-6-5-7-41)32-39-29-18-36-17-28(30(29)40-32)23-8-21(13-34-3)10-26(33)11-23/h8-12,14-18,34H,4-7,13,19H2,1-3H3,(H,39,40)/b37-31-
• InChIKey: SFADSLONUMVATB-OXKNFPIISA-N
• XLogP: 5.31
• TPSA: 94.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine?

The IUPAC name of 1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine (CID 137167086) is 1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine.

What is the SMILES notation for 1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine?

The canonical SMILES for 1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine is CC/N=C(\c1nc2c(-c3cc(F)cc(CNC)c3)cncc2[nH]1)c1cc(-c2cncc(CN3CCC3)c2)cnc1C.

What is the InChIKey of 1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine?

The InChIKey is SFADSLONUMVATB-OXKNFPIISA-N. The full InChI is InChI=1S/C32H33FN8/c1-4-37-31(27-12-25(16-38-20(27)2)24-9-22(14-35-15-24)19-41-6-5-7-41)32-39-29-18-36-17-28(30(29)40-32)23-8-21(13-34-3)10-26(33)11-23/h8-12,14-18,34H,4-7,13,19H2,1-3H3,(H,39,40)/b37-31-.

What are the key properties of 1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine?

1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine has a molecular weight of 548.67 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[C-[5-[5-(azetidin-1-ylmethyl)-3-pyridinyl]-2-methyl-3-pyridinyl]-N-ethylcarbonimidoyl]-3H-imidazo[4,5-c]pyridin-7-yl]-5-fluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 137167086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).