4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine

C20H27FN4 — CID 145000459

IUPAC4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine
SMILESCC1(C)CCc2c(-c3cc(F)nc(NC4(C)CCCC4)c3)n[nH]c2C1
InChIInChI=1S/C20H27FN4/c1-19(2)9-6-14-15(12-19)24-25-18(14)13-10-16(21)22-17(11-13)23-20(3)7-4-5-8-20/h10-11H,4-9,12H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyBXRUYFIQMHTXQV-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.87
Rot. Bonds3

About 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine

4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine (PubChem CID 145000459) has the molecular formula C20H27FN4 and a molecular weight of 342.46 g/mol. Its IUPAC name is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine.

Molecular Properties

Compound Name4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine
PubChem CID145000459
Molecular FormulaC20H27FN4
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine
SMILESCC1(C)CCc2c(-c3cc(F)nc(NC4(C)CCCC4)c3)n[nH]c2C1
InChIInChI=1S/C20H27FN4/c1-19(2)9-6-14-15(12-19)24-25-18(14)13-10-16(21)22-17(11-13)23-20(3)7-4-5-8-20/h10-11H,4-9,12H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyBXRUYFIQMHTXQV-UHFFFAOYSA-N
XLogP4.87
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-methylcyclopentyl)pyridin-2-amine?
The IUPAC name of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine (CID 145000459) is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine.
What is the SMILES notation for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine?
The canonical SMILES for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine is CC1(C)CCc2c(-c3cc(F)nc(NC4(C)CCCC4)c3)n[nH]c2C1.
What is the InChIKey of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine?
The InChIKey is BXRUYFIQMHTXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4/c1-19(2)9-6-14-15(12-19)24-25-18(14)13-10-16(21)22-17(11-13)23-20(3)7-4-5-8-20/h10-11H,4-9,12H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine?
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-(1-methylcyclopentyl)pyridin-2-amine has a molecular weight of 342.46 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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-(1-methylcyclopentyl)pyridin-2-amine is sourced from PubChem (CID 145000459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).