7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol

C22H14ClF4N3O — CID 58542884

IUPAC7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol
SMILESCc1cc(Cl)cnc1NC(c1ccc2cccnc2c1O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H14ClF4N3O/c1-10-7-12(23)9-29-22(10)30-20(16-17(26)14(24)8-15(25)18(16)27)13-5-4-11-3-2-6-28-19(11)21(13)31/h2-9,20,31H,1H3,(H,29,30)
InChIKeyDZBHDTBPEPTCSF-UHFFFAOYSA-N
MW447.82 g/mol
LogP6.06
Rot. Bonds4

About 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol

7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol (PubChem CID 58542884) has the molecular formula C22H14ClF4N3O and a molecular weight of 447.82 g/mol. Its IUPAC name is 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol
PubChem CID58542884
Molecular FormulaC22H14ClF4N3O
Molecular Weight447.82 g/mol
Exact Mass447.08
IUPAC Name7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol
SMILESCc1cc(Cl)cnc1NC(c1ccc2cccnc2c1O)c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H14ClF4N3O/c1-10-7-12(23)9-29-22(10)30-20(16-17(26)14(24)8-15(25)18(16)27)13-5-4-11-3-2-6-28-19(11)21(13)31/h2-9,20,31H,1H3,(H,29,30)
InChIKeyDZBHDTBPEPTCSF-UHFFFAOYSA-N
XLogP6.06
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.82
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol?
The IUPAC name of 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol (CID 58542884) is 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol.
What is the SMILES notation for 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol?
The canonical SMILES for 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol is Cc1cc(Cl)cnc1NC(c1ccc2cccnc2c1O)c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol?
The InChIKey is DZBHDTBPEPTCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N3O/c1-10-7-12(23)9-29-22(10)30-20(16-17(26)14(24)8-15(25)18(16)27)13-5-4-11-3-2-6-28-19(11)21(13)31/h2-9,20,31H,1H3,(H,29,30).
What are the key properties of 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol?
7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol has a molecular weight of 447.82 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(5-chloro-3-methyl-2-pyridinyl)amino]-(2,3,5,6-tetrafluorophenyl)methyl]quinolin-8-ol is sourced from PubChem (CID 58542884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).