1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone

C14H13ClF3N5O — CID 156843298

IUPAC1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CNC2
InChIInChI=1S/C14H13ClF3N5O/c1-2-8-7-22(12(24)14(16,17)18)3-4-23(8)11-9-5-19-6-10(9)20-13(15)21-11/h1,8,19H,3-7H2/t8-/m0/s1
InChIKeyQGGSNWMIMIVWOA-QMMMGPOBSA-N
MW359.74 g/mol
LogP0.95
Rot. Bonds1

About 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone

1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 156843298) has the molecular formula C14H13ClF3N5O and a molecular weight of 359.74 g/mol. Its IUPAC name is 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID156843298
Molecular FormulaC14H13ClF3N5O
Molecular Weight359.74 g/mol
Exact Mass359.08
IUPAC Name1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CNC2
InChIInChI=1S/C14H13ClF3N5O/c1-2-8-7-22(12(24)14(16,17)18)3-4-23(8)11-9-5-19-6-10(9)20-13(15)21-11/h1,8,19H,3-7H2/t8-/m0/s1
InChIKeyQGGSNWMIMIVWOA-QMMMGPOBSA-N
XLogP0.95
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone (CID 156843298) is 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone is C#C[C@H]1CN(C(=O)C(F)(F)F)CCN1c1nc(Cl)nc2c1CNC2.
What is the InChIKey of 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is QGGSNWMIMIVWOA-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13ClF3N5O/c1-2-8-7-22(12(24)14(16,17)18)3-4-23(8)11-9-5-19-6-10(9)20-13(15)21-11/h1,8,19H,3-7H2/t8-/m0/s1.
What are the key properties of 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone?
1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 359.74 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 156843298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).