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

C20H23FN6 — CID 144999873

IUPAC4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine
SMILESCc1cnc(CNc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)cn1
InChIInChI=1S/C20H23FN6/c1-12-9-23-14(10-22-12)11-24-18-7-13(6-17(21)25-18)19-15-4-5-20(2,3)8-16(15)26-27-19/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyQQLIBSMMNINQNQ-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.84
Rot. Bonds4

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

4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine (PubChem CID 144999873) has the molecular formula C20H23FN6 and a molecular weight of 366.44 g/mol. Its IUPAC name is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine
PubChem CID144999873
Molecular FormulaC20H23FN6
Molecular Weight366.44 g/mol
Exact Mass366.20
IUPAC Name4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine
SMILESCc1cnc(CNc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)cn1
InChIInChI=1S/C20H23FN6/c1-12-9-23-14(10-22-12)11-24-18-7-13(6-17(21)25-18)19-15-4-5-20(2,3)8-16(15)26-27-19/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyQQLIBSMMNINQNQ-UHFFFAOYSA-N
XLogP3.84
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine?
The IUPAC name of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine (CID 144999873) is 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine?
The canonical SMILES for 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine is Cc1cnc(CNc2cc(-c3n[nH]c4c3CCC(C)(C)C4)cc(F)n2)cn1.
What is the InChIKey of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine?
The InChIKey is QQLIBSMMNINQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6/c1-12-9-23-14(10-22-12)11-24-18-7-13(6-17(21)25-18)19-15-4-5-20(2,3)8-16(15)26-27-19/h6-7,9-10H,4-5,8,11H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine?
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine has a molecular weight of 366.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(5-methylpyrazin-2-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 144999873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).