[(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol

C30H23F5N6OS — CID 138528466

About [(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol

[(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 138528466) has the molecular formula C30H23F5N6OS and a molecular weight of 610.61 g/mol. Its IUPAC name is [(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol
• PubChem CID: 138528466
• Molecular Formula: C30H23F5N6OS
• Molecular Weight: 610.61 g/mol
• Exact Mass: 610.16
• IUPAC Name: [(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol
• SMILES: Cn1cnc2cnc3ccc(-c4ccc(CNc5ncc(C(F)(F)F)cc5C(O)NCc5ccc(F)c(F)c5)s4)cc3c21
• InChI: InChI=1S/C30H23F5N6OS/c1-41-15-40-25-14-36-24-6-3-17(9-20(24)27(25)41)26-7-4-19(43-26)13-38-28-21(10-18(12-37-28)30(33,34)35)29(42)39-11-16-2-5-22(31)23(32)8-16/h2-10,12,14-15,29,39,42H,11,13H2,1H3,(H,37,38)
• InChIKey: PUOAVQZWOSSOKF-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 87.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.61
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol?

The IUPAC name of [(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol (CID 138528466) is [(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol.

What is the SMILES notation for [(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol?

The canonical SMILES for [(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol is Cn1cnc2cnc3ccc(-c4ccc(CNc5ncc(C(F)(F)F)cc5C(O)NCc5ccc(F)c(F)c5)s4)cc3c21.

What is the InChIKey of [(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol?

The InChIKey is PUOAVQZWOSSOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F5N6OS/c1-41-15-40-25-14-36-24-6-3-17(9-20(24)27(25)41)26-7-4-19(43-26)13-38-28-21(10-18(12-37-28)30(33,34)35)29(42)39-11-16-2-5-22(31)23(32)8-16/h2-10,12,14-15,29,39,42H,11,13H2,1H3,(H,37,38).

What are the key properties of [(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol?

[(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol has a molecular weight of 610.61 g/mol, XLogP of 6.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3,4-difluorophenyl)methylamino]-[2-[[5-(1-methylimidazo[4,5-c]quinolin-8-yl)thiophen-2-yl]methylamino]-5-(trifluoromethyl)-3-pyridinyl]methanol is sourced from PubChem (CID 138528466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).