N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine

C21H29FN4 — CID 145000650

About N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine

N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine (PubChem CID 145000650) has the molecular formula C21H29FN4 and a molecular weight of 356.49 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine
• PubChem CID: 145000650
• Molecular Formula: C21H29FN4
• Molecular Weight: 356.49 g/mol
• Exact Mass: 356.24
• IUPAC Name: N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine
• SMILES: CC1(C)CCc2c(-c3cc(F)nc(NCC4CCCCC4)c3)n[nH]c2C1
• InChI: InChI=1S/C21H29FN4/c1-21(2)9-8-16-17(12-21)25-26-20(16)15-10-18(22)24-19(11-15)23-13-14-6-4-3-5-7-14/h10-11,14H,3-9,12-13H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: MKLDMROLXBAGGJ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.49
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine?

The IUPAC name of N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine (CID 145000650) is N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine.

What is the SMILES notation for N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine?

The canonical SMILES for N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine is CC1(C)CCc2c(-c3cc(F)nc(NCC4CCCCC4)c3)n[nH]c2C1.

What is the InChIKey of N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine?

The InChIKey is MKLDMROLXBAGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4/c1-21(2)9-8-16-17(12-21)25-26-20(16)15-10-18(22)24-19(11-15)23-13-14-6-4-3-5-7-14/h10-11,14H,3-9,12-13H2,1-2H3,(H,23,24)(H,25,26).

What are the key properties of N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine?

N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine has a molecular weight of 356.49 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethyl)-4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoropyridin-2-amine is sourced from PubChem (CID 145000650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).