1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C19H16F4N4O — CID 163924797

IUPAC1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12
InChIInChI=1S/C19H16F4N4O/c1-11(28)14-10-24-27-8-6-17(25-18(14)27)26-7-2-3-16(26)13-9-12(20)4-5-15(13)19(21,22)23/h4-6,8-10,16H,2-3,7H2,1H3/t16-/m1/s1
InChIKeyRDNAVMHJUDSAEI-MRXNPFEDSA-N
MW392.36 g/mol
LogP4.43
Rot. Bonds3

About 1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 163924797) has the molecular formula C19H16F4N4O and a molecular weight of 392.36 g/mol. Its IUPAC name is 1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID163924797
Molecular FormulaC19H16F4N4O
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12
InChIInChI=1S/C19H16F4N4O/c1-11(28)14-10-24-27-8-6-17(25-18(14)27)26-7-2-3-16(26)13-9-12(20)4-5-15(13)19(21,22)23/h4-6,8-10,16H,2-3,7H2,1H3/t16-/m1/s1
InChIKeyRDNAVMHJUDSAEI-MRXNPFEDSA-N
XLogP4.43
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 163924797) is 1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3C(F)(F)F)nc12.
What is the InChIKey of 1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is RDNAVMHJUDSAEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H16F4N4O/c1-11(28)14-10-24-27-8-6-17(25-18(14)27)26-7-2-3-16(26)13-9-12(20)4-5-15(13)19(21,22)23/h4-6,8-10,16H,2-3,7H2,1H3/t16-/m1/s1.
What are the key properties of 1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 392.36 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R)-2-[5-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 163924797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).