N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine

C25H24F2N4O2 — CID 59560621

IUPACN-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NCCOc3cc(F)cc(F)c3)C4)c2c1
InChIInChI=1S/C25H24F2N4O2/c1-32-20-3-5-24-22(14-20)25(6-7-29-24)31-15-16-10-19(2-4-23(16)30-31)28-8-9-33-21-12-17(26)11-18(27)13-21/h3,5-7,11-15,19,28H,2,4,8-10H2,1H3
InChIKeyHKBGAAUXCUADSM-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.23
Rot. Bonds7

About N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine

N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine (PubChem CID 59560621) has the molecular formula C25H24F2N4O2 and a molecular weight of 450.49 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine
PubChem CID59560621
Molecular FormulaC25H24F2N4O2
Molecular Weight450.49 g/mol
Exact Mass450.19
IUPAC NameN-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine
SMILESCOc1ccc2nccc(-n3cc4c(n3)CCC(NCCOc3cc(F)cc(F)c3)C4)c2c1
InChIInChI=1S/C25H24F2N4O2/c1-32-20-3-5-24-22(14-20)25(6-7-29-24)31-15-16-10-19(2-4-23(16)30-31)28-8-9-33-21-12-17(26)11-18(27)13-21/h3,5-7,11-15,19,28H,2,4,8-10H2,1H3
InChIKeyHKBGAAUXCUADSM-UHFFFAOYSA-N
XLogP4.23
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine?
The IUPAC name of N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine (CID 59560621) is N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine.
What is the SMILES notation for N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine?
The canonical SMILES for N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine is COc1ccc2nccc(-n3cc4c(n3)CCC(NCCOc3cc(F)cc(F)c3)C4)c2c1.
What is the InChIKey of N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine?
The InChIKey is HKBGAAUXCUADSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O2/c1-32-20-3-5-24-22(14-20)25(6-7-29-24)31-15-16-10-19(2-4-23(16)30-31)28-8-9-33-21-12-17(26)11-18(27)13-21/h3,5-7,11-15,19,28H,2,4,8-10H2,1H3.
What are the key properties of N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine?
N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine has a molecular weight of 450.49 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenoxy)ethyl]-2-(6-methoxyquinolin-4-yl)-4,5,6,7-tetrahydroindazol-5-amine is sourced from PubChem (CID 59560621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).