2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine

C30H23ClF5N9O2 — CID 176800374

About 2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine

2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine (PubChem CID 176800374) has the molecular formula C30H23ClF5N9O2 and a molecular weight of 672.02 g/mol. Its IUPAC name is 2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine.

Molecular Properties

• Compound Name: 2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine
• PubChem CID: 176800374
• Molecular Formula: C30H23ClF5N9O2
• Molecular Weight: 672.02 g/mol
• Exact Mass: 671.16
• IUPAC Name: 2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine
• SMILES: [C-]#[N+]c1cc2c(nc1OCc1c(F)cc(Cl)cc1F)CN(Cc1nc3cc(-c4n[nH]c(C(F)(F)F)n4)ncc3n1C[C@@H]1CCO1)CC2
• InChI: InChI=1S/C30H23ClF5N9O2/c1-37-23-6-15-2-4-44(12-24(15)40-28(23)47-14-18-19(32)7-16(31)8-20(18)33)13-26-39-21-9-22(27-41-29(43-42-27)30(34,35)36)38-10-25(21)45(26)11-17-3-5-46-17/h6-10,17H,2-5,11-14H2,(H,41,42,43)/t17-/m0/s1
• InChIKey: NRYWPLJLYMOGTJ-KRWDZBQOSA-N
• XLogP: 6.04
• TPSA: 111.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.02
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine?

The IUPAC name of 2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine (CID 176800374) is 2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine.

What is the SMILES notation for 2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine?

The canonical SMILES for 2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine is [C-]#[N+]c1cc2c(nc1OCc1c(F)cc(Cl)cc1F)CN(Cc1nc3cc(-c4n[nH]c(C(F)(F)F)n4)ncc3n1C[C@@H]1CCO1)CC2.

What is the InChIKey of 2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine?

The InChIKey is NRYWPLJLYMOGTJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H23ClF5N9O2/c1-37-23-6-15-2-4-44(12-24(15)40-28(23)47-14-18-19(32)7-16(31)8-20(18)33)13-26-39-21-9-22(27-41-29(43-42-27)30(34,35)36)38-10-25(21)45(26)11-17-3-5-46-17/h6-10,17H,2-5,11-14H2,(H,41,42,43)/t17-/m0/s1.

What are the key properties of 2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine?

2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine has a molecular weight of 672.02 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chloro-2,6-difluorophenyl)methoxy]-3-isocyano-7-[[3-[[(2S)-oxetan-2-yl]methyl]-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-2-yl]methyl]-6,8-dihydro-5H-1,7-naphthyridine is sourced from PubChem (CID 176800374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).