1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol

C20H29FN4O2 — CID 145000084

IUPAC1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNc1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(F)n1
InChIInChI=1S/C20H29FN4O2/c1-19(2)6-5-14-15(11-19)24-25-18(14)13-9-16(21)23-17(10-13)22-12-20(3,26)7-8-27-4/h9-10,26H,5-8,11-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyXIGCODODJNRMKO-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.33
Rot. Bonds7

About 1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol

1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol (PubChem CID 145000084) has the molecular formula C20H29FN4O2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol
PubChem CID145000084
Molecular FormulaC20H29FN4O2
Molecular Weight376.48 g/mol
Exact Mass376.23
IUPAC Name1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNc1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(F)n1
InChIInChI=1S/C20H29FN4O2/c1-19(2)6-5-14-15(11-19)24-25-18(14)13-9-16(21)23-17(10-13)22-12-20(3,26)7-8-27-4/h9-10,26H,5-8,11-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyXIGCODODJNRMKO-UHFFFAOYSA-N
XLogP3.33
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.33
H-Bond Donors ≤ 53
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 1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol (CID 145000084) is 1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNc1cc(-c2n[nH]c3c2CCC(C)(C)C3)cc(F)n1.
What is the InChIKey of 1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol?
The InChIKey is XIGCODODJNRMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2/c1-19(2)6-5-14-15(11-19)24-25-18(14)13-9-16(21)23-17(10-13)22-12-20(3,26)7-8-27-4/h9-10,26H,5-8,11-12H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol?
1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol has a molecular weight of 376.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-2-pyridinyl]amino]-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 145000084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).