[2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C23H33FN4O — CID 142866812

IUPAC[2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESC=C/C=C(\C=C)C1CC(C)(C)n2ncc(C(=O)N3CCCCC3C(C)(C)F)c2N1
InChIInChI=1S/C23H33FN4O/c1-7-11-16(8-2)18-14-22(3,4)28-20(26-18)17(15-25-28)21(29)27-13-10-9-12-19(27)23(5,6)24/h7-8,11,15,18-19,26H,1-2,9-10,12-14H2,3-6H3/b16-11+
InChIKeyAZZTZIFPBWFPTL-LFIBNONCSA-N
MW400.54 g/mol
LogP4.84
Rot. Bonds5

About [2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 142866812) has the molecular formula C23H33FN4O and a molecular weight of 400.54 g/mol. Its IUPAC name is [2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID142866812
Molecular FormulaC23H33FN4O
Molecular Weight400.54 g/mol
Exact Mass400.26
IUPAC Name[2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESC=C/C=C(\C=C)C1CC(C)(C)n2ncc(C(=O)N3CCCCC3C(C)(C)F)c2N1
InChIInChI=1S/C23H33FN4O/c1-7-11-16(8-2)18-14-22(3,4)28-20(26-18)17(15-25-28)21(29)27-13-10-9-12-19(27)23(5,6)24/h7-8,11,15,18-19,26H,1-2,9-10,12-14H2,3-6H3/b16-11+
InChIKeyAZZTZIFPBWFPTL-LFIBNONCSA-N
XLogP4.84
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 142866812) is [2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone is C=C/C=C(\C=C)C1CC(C)(C)n2ncc(C(=O)N3CCCCC3C(C)(C)F)c2N1.
What is the InChIKey of [2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is AZZTZIFPBWFPTL-LFIBNONCSA-N. The full InChI is InChI=1S/C23H33FN4O/c1-7-11-16(8-2)18-14-22(3,4)28-20(26-18)17(15-25-28)21(29)27-13-10-9-12-19(27)23(5,6)24/h7-8,11,15,18-19,26H,1-2,9-10,12-14H2,3-6H3/b16-11+.
What are the key properties of [2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 400.54 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoropropan-2-yl)piperidin-1-yl]-[5-[(3E)-hexa-1,3,5-trien-3-yl]-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 142866812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).