[(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

C14H16F3N5O3 — CID 146861709

IUPAC[(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC(C)Oc1nc2c(c(N3CC[C@H](OC(=O)C(F)(F)F)C3)n1)N=NC2
InChIInChI=1S/C14H16F3N5O3/c1-7(2)24-13-19-9-5-18-21-10(9)11(20-13)22-4-3-8(6-22)25-12(23)14(15,16)17/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeySKTWKSIJWAGQTK-QMMMGPOBSA-N
MW359.31 g/mol
LogP2.55
Rot. Bonds4

About [(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 146861709) has the molecular formula C14H16F3N5O3 and a molecular weight of 359.31 g/mol. Its IUPAC name is [(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID146861709
Molecular FormulaC14H16F3N5O3
Molecular Weight359.31 g/mol
Exact Mass359.12
IUPAC Name[(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCC(C)Oc1nc2c(c(N3CC[C@H](OC(=O)C(F)(F)F)C3)n1)N=NC2
InChIInChI=1S/C14H16F3N5O3/c1-7(2)24-13-19-9-5-18-21-10(9)11(20-13)22-4-3-8(6-22)25-12(23)14(15,16)17/h7-8H,3-6H2,1-2H3/t8-/m0/s1
InChIKeySKTWKSIJWAGQTK-QMMMGPOBSA-N
XLogP2.55
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 146861709) is [(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is CC(C)Oc1nc2c(c(N3CC[C@H](OC(=O)C(F)(F)F)C3)n1)N=NC2.
What is the InChIKey of [(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is SKTWKSIJWAGQTK-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16F3N5O3/c1-7(2)24-13-19-9-5-18-21-10(9)11(20-13)22-4-3-8(6-22)25-12(23)14(15,16)17/h7-8H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of [(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 359.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(5-propan-2-yloxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl)pyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146861709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).