[[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea

C30H28ClF4N7O3S — CID 175953083

About [[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea

[[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea (PubChem CID 175953083) has the molecular formula C30H28ClF4N7O3S and a molecular weight of 678.11 g/mol. Its IUPAC name is [[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea.

Molecular Properties

• Compound Name: [[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea
• PubChem CID: 175953083
• Molecular Formula: C30H28ClF4N7O3S
• Molecular Weight: 678.11 g/mol
• Exact Mass: 677.16
• IUPAC Name: [[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea
• SMILES: NC(=S)NNC(=O)c1ccc2c(c1)nc(CN1CCc3cc(C(F)(F)F)c(OCc4ccc(Cl)cc4F)nc3C1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C30H28ClF4N7O3S/c31-19-3-1-18(22(32)11-19)15-45-28-21(30(33,34)35)9-16-5-7-41(13-24(16)38-28)14-26-37-23-10-17(27(43)39-40-29(36)46)2-4-25(23)42(26)12-20-6-8-44-20/h1-4,9-11,20H,5-8,12-15H2,(H,39,43)(H3,36,40,46)/t20-/m0/s1
• InChIKey: DPLKODGJOAJEMQ-FQEVSTJZSA-N
• XLogP: 4.65
• TPSA: 119.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.11
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea?

The IUPAC name of [[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea (CID 175953083) is [[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea.

What is the SMILES notation for [[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea?

The canonical SMILES for [[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea is NC(=S)NNC(=O)c1ccc2c(c1)nc(CN1CCc3cc(C(F)(F)F)c(OCc4ccc(Cl)cc4F)nc3C1)n2C[C@@H]1CCO1.

What is the InChIKey of [[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea?

The InChIKey is DPLKODGJOAJEMQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H28ClF4N7O3S/c31-19-3-1-18(22(32)11-19)15-45-28-21(30(33,34)35)9-16-5-7-41(13-24(16)38-28)14-26-37-23-10-17(27(43)39-40-29(36)46)2-4-25(23)42(26)12-20-6-8-44-20/h1-4,9-11,20H,5-8,12-15H2,(H,39,43)(H3,36,40,46)/t20-/m0/s1.

What are the key properties of [[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea?

[[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea has a molecular weight of 678.11 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[2-[(4-chloro-2-fluorophenyl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carbonyl]amino]thiourea is sourced from PubChem (CID 175953083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).