(4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one

C20H20F3N5O — CID 90654736

IUPAC(4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
SMILESCc1cc2ncc(N3C[C@H](CN)[C@@H](c4cc(F)c(F)cc4F)CC3=O)c(C)n2n1
InChIInChI=1S/C20H20F3N5O/c1-10-3-19-25-8-18(11(2)28(19)26-10)27-9-12(7-24)13(5-20(27)29)14-4-16(22)17(23)6-15(14)21/h3-4,6,8,12-13H,5,7,9,24H2,1-2H3/t12-,13-/m0/s1
InChIKeyKARLWZPXVLEHOU-STQMWFEESA-N
MW403.41 g/mol
LogP2.86
Rot. Bonds3

About (4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one

(4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one (PubChem CID 90654736) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is (4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
PubChem CID90654736
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name(4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
SMILESCc1cc2ncc(N3C[C@H](CN)[C@@H](c4cc(F)c(F)cc4F)CC3=O)c(C)n2n1
InChIInChI=1S/C20H20F3N5O/c1-10-3-19-25-8-18(11(2)28(19)26-10)27-9-12(7-24)13(5-20(27)29)14-4-16(22)17(23)6-15(14)21/h3-4,6,8,12-13H,5,7,9,24H2,1-2H3/t12-,13-/m0/s1
InChIKeyKARLWZPXVLEHOU-STQMWFEESA-N
XLogP2.86
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one?
The IUPAC name of (4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one (CID 90654736) is (4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one.
What is the SMILES notation for (4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one?
The canonical SMILES for (4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one is Cc1cc2ncc(N3C[C@H](CN)[C@@H](c4cc(F)c(F)cc4F)CC3=O)c(C)n2n1.
What is the InChIKey of (4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one?
The InChIKey is KARLWZPXVLEHOU-STQMWFEESA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-10-3-19-25-8-18(11(2)28(19)26-10)27-9-12(7-24)13(5-20(27)29)14-4-16(22)17(23)6-15(14)21/h3-4,6,8,12-13H,5,7,9,24H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one?
(4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one has a molecular weight of 403.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(aminomethyl)-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one is sourced from PubChem (CID 90654736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).