3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline

C25H21Cl2FN2 — CID 138637133

IUPAC3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline
SMILESCC(C)(C)c1c(Cl)nc2ccc(C(c3cccnc3)c3cccc(Cl)c3)cc2c1F
InChIInChI=1S/C25H21Cl2FN2/c1-25(2,3)22-23(28)19-13-16(9-10-20(19)30-24(22)27)21(17-7-5-11-29-14-17)15-6-4-8-18(26)12-15/h4-14,21H,1-3H3
InChIKeyQAGURGWHDYRPJT-UHFFFAOYSA-N
MW439.36 g/mol
LogP7.55
Rot. Bonds3

About 3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline

3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline (PubChem CID 138637133) has the molecular formula C25H21Cl2FN2 and a molecular weight of 439.36 g/mol. Its IUPAC name is 3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline.

Molecular Properties

Compound Name3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline
PubChem CID138637133
Molecular FormulaC25H21Cl2FN2
Molecular Weight439.36 g/mol
Exact Mass438.11
IUPAC Name3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline
SMILESCC(C)(C)c1c(Cl)nc2ccc(C(c3cccnc3)c3cccc(Cl)c3)cc2c1F
InChIInChI=1S/C25H21Cl2FN2/c1-25(2,3)22-23(28)19-13-16(9-10-20(19)30-24(22)27)21(17-7-5-11-29-14-17)15-6-4-8-18(26)12-15/h4-14,21H,1-3H3
InChIKeyQAGURGWHDYRPJT-UHFFFAOYSA-N
XLogP7.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline?
The IUPAC name of 3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline (CID 138637133) is 3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline.
What is the SMILES notation for 3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline?
The canonical SMILES for 3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline is CC(C)(C)c1c(Cl)nc2ccc(C(c3cccnc3)c3cccc(Cl)c3)cc2c1F.
What is the InChIKey of 3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline?
The InChIKey is QAGURGWHDYRPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2FN2/c1-25(2,3)22-23(28)19-13-16(9-10-20(19)30-24(22)27)21(17-7-5-11-29-14-17)15-6-4-8-18(26)12-15/h4-14,21H,1-3H3.
What are the key properties of 3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline?
3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline has a molecular weight of 439.36 g/mol, XLogP of 7.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-chloro-6-[(3-chlorophenyl)-pyridin-3-ylmethyl]-4-fluoroquinoline is sourced from PubChem (CID 138637133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).