4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine

C26H26FN5 — CID 145000230

IUPAC4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine
SMILESCC1(C)CCc2c(-c3cc(F)nc(NCc4cccc(-c5cccnc5)c4)c3)n[nH]c2C1
InChIInChI=1S/C26H26FN5/c1-26(2)9-8-21-22(14-26)31-32-25(21)20-12-23(27)30-24(13-20)29-15-17-5-3-6-18(11-17)19-7-4-10-28-16-19/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyCQNQPFZGWYUXHF-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.80
Rot. Bonds5

About 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine

4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine (PubChem CID 145000230) has the molecular formula C26H26FN5 and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine
PubChem CID145000230
Molecular FormulaC26H26FN5
Molecular Weight427.53 g/mol
Exact Mass427.22
IUPAC Name4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine
SMILESCC1(C)CCc2c(-c3cc(F)nc(NCc4cccc(-c5cccnc5)c4)c3)n[nH]c2C1
InChIInChI=1S/C26H26FN5/c1-26(2)9-8-21-22(14-26)31-32-25(21)20-12-23(27)30-24(13-20)29-15-17-5-3-6-18(11-17)19-7-4-10-28-16-19/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyCQNQPFZGWYUXHF-UHFFFAOYSA-N
XLogP5.80
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine?
The IUPAC name of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine (CID 145000230) is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine is CC1(C)CCc2c(-c3cc(F)nc(NCc4cccc(-c5cccnc5)c4)c3)n[nH]c2C1.
What is the InChIKey of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine?
The InChIKey is CQNQPFZGWYUXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5/c1-26(2)9-8-21-22(14-26)31-32-25(21)20-12-23(27)30-24(13-20)29-15-17-5-3-6-18(11-17)19-7-4-10-28-16-19/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine?
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine has a molecular weight of 427.53 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(3-pyridin-3-ylphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 145000230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).