N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide

C34H33ClF5N7O2 — CID 167010150

About N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide

N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide (PubChem CID 167010150) has the molecular formula C34H33ClF5N7O2 and a molecular weight of 702.13 g/mol. Its IUPAC name is N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide.

Molecular Properties

• Compound Name: N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide
• PubChem CID: 167010150
• Molecular Formula: C34H33ClF5N7O2
• Molecular Weight: 702.13 g/mol
• Exact Mass: 701.23
• IUPAC Name: N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide
• SMILES: C=NN/C(=N\CCc1cc2nc(CN3CC=C(c4ccc(F)c(OCc5ccc(Cl)cc5F)c4)CC3)n(CC3CCO3)c2cn1)C(F)(F)F
• InChI: InChI=1S/C34H33ClF5N7O2/c1-41-45-33(34(38,39)40)42-10-6-25-16-29-30(17-43-25)47(18-26-9-13-48-26)32(44-29)19-46-11-7-21(8-12-46)22-3-5-27(36)31(14-22)49-20-23-2-4-24(35)15-28(23)37/h2-5,7,14-17,26H,1,6,8-13,18-20H2,(H,42,45)
• InChIKey: IQIIWDMGRWFCBJ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 89.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.13
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide?

The IUPAC name of N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide (CID 167010150) is N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide.

What is the SMILES notation for N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide?

The canonical SMILES for N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide is C=NN/C(=N\CCc1cc2nc(CN3CC=C(c4ccc(F)c(OCc5ccc(Cl)cc5F)c4)CC3)n(CC3CCO3)c2cn1)C(F)(F)F.

What is the InChIKey of N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide?

The InChIKey is IQIIWDMGRWFCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF5N7O2/c1-41-45-33(34(38,39)40)42-10-6-25-16-29-30(17-43-25)47(18-26-9-13-48-26)32(44-29)19-46-11-7-21(8-12-46)22-3-5-27(36)31(14-22)49-20-23-2-4-24(35)15-28(23)37/h2-5,7,14-17,26H,1,6,8-13,18-20H2,(H,42,45).

What are the key properties of N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide?

N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide has a molecular weight of 702.13 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)imidazo[4,5-c]pyridin-6-yl]ethyl]-2,2,2-trifluoro-N-(methylideneamino)ethanimidamide is sourced from PubChem (CID 167010150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).