N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

C14H17F3N6O2 — CID 160577505

IUPACN-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2nc(O[C@@H](C)C(F)(F)F)nc3c2N=NC3)C1
InChIInChI=1S/C14H17F3N6O2/c1-7(14(15,16)17)25-13-20-10-5-18-22-11(10)12(21-13)23-4-3-9(6-23)19-8(2)24/h7,9H,3-6H2,1-2H3,(H,19,24)/t7-,9-/m0/s1
InChIKeyRBIOHNGHGXMCEB-CBAPKCEASA-N
MW358.32 g/mol
LogP2.12
Rot. Bonds4

About N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (PubChem CID 160577505) has the molecular formula C14H17F3N6O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
PubChem CID160577505
Molecular FormulaC14H17F3N6O2
Molecular Weight358.32 g/mol
Exact Mass358.14
IUPAC NameN-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2nc(O[C@@H](C)C(F)(F)F)nc3c2N=NC3)C1
InChIInChI=1S/C14H17F3N6O2/c1-7(14(15,16)17)25-13-20-10-5-18-22-11(10)12(21-13)23-4-3-9(6-23)19-8(2)24/h7,9H,3-6H2,1-2H3,(H,19,24)/t7-,9-/m0/s1
InChIKeyRBIOHNGHGXMCEB-CBAPKCEASA-N
XLogP2.12
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide (CID 160577505) is N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2nc(O[C@@H](C)C(F)(F)F)nc3c2N=NC3)C1.
What is the InChIKey of N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is RBIOHNGHGXMCEB-CBAPKCEASA-N. The full InChI is InChI=1S/C14H17F3N6O2/c1-7(14(15,16)17)25-13-20-10-5-18-22-11(10)12(21-13)23-4-3-9(6-23)19-8(2)24/h7,9H,3-6H2,1-2H3,(H,19,24)/t7-,9-/m0/s1.
What are the key properties of N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 358.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3H-pyrazolo[4,3-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 160577505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).