(3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol

C29H27Cl3F3N7O3 — CID 88573325

About (3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol

(3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol (PubChem CID 88573325) has the molecular formula C29H27Cl3F3N7O3 and a molecular weight of 684.93 g/mol. Its IUPAC name is (3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol.

Molecular Properties

• Compound Name: (3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol
• PubChem CID: 88573325
• Molecular Formula: C29H27Cl3F3N7O3
• Molecular Weight: 684.93 g/mol
• Exact Mass: 683.12
• IUPAC Name: (3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol
• SMILES: Cn1ccnc1C(O)NCc1ccc(Cl)c(Nc2nc3cc(C(O)Nc4ccc(F)c(Cl)c4)c(OCC(F)F)cc3n2C)c1Cl
• InChI: InChI=1S/C29H27Cl3F3N7O3/c1-41-8-7-36-26(41)28(44)37-12-14-3-5-17(30)25(24(14)32)40-29-39-20-10-16(22(45-13-23(34)35)11-21(20)42(29)2)27(43)38-15-4-6-19(33)18(31)9-15/h3-11,23,27-28,37-38,43-44H,12-13H2,1-2H3,(H,39,40)
• InChIKey: IGVGXSLELOIYHU-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 121.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.93
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol?

The IUPAC name of (3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol (CID 88573325) is (3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol.

What is the SMILES notation for (3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol?

The canonical SMILES for (3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol is Cn1ccnc1C(O)NCc1ccc(Cl)c(Nc2nc3cc(C(O)Nc4ccc(F)c(Cl)c4)c(OCC(F)F)cc3n2C)c1Cl.

What is the InChIKey of (3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol?

The InChIKey is IGVGXSLELOIYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl3F3N7O3/c1-41-8-7-36-26(41)28(44)37-12-14-3-5-17(30)25(24(14)32)40-29-39-20-10-16(22(45-13-23(34)35)11-21(20)42(29)2)27(43)38-15-4-6-19(33)18(31)9-15/h3-11,23,27-28,37-38,43-44H,12-13H2,1-2H3,(H,39,40).

What are the key properties of (3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol?

(3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol has a molecular weight of 684.93 g/mol, XLogP of 6.68, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-chloro-4-fluoroanilino)-[2-[2,6-dichloro-3-[[[hydroxy-(1-methylimidazol-2-yl)methyl]amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-5-yl]methanol is sourced from PubChem (CID 88573325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).