1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C22H23F3N6O2 — CID 71135038

IUPAC1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(CC[C@H]2CC(C)=CN2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C22H23F3N6O2/c1-11-7-14(27-8-11)4-6-16-18(12(2)32)20(26)31-21(30-16)15(10-29-31)13-3-5-17(28-9-13)19(33)22(23,24)25/h3,5,8-10,14,19,27,33H,4,6-7,26H2,1-2H3/t14-,19?/m0/s1
InChIKeyIJHKKMJBAXXECV-KTQQKIMGSA-N
MW460.46 g/mol
LogP3.37
Rot. Bonds6

About 1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 71135038) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID71135038
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(CC[C@H]2CC(C)=CN2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N
InChIInChI=1S/C22H23F3N6O2/c1-11-7-14(27-8-11)4-6-16-18(12(2)32)20(26)31-21(30-16)15(10-29-31)13-3-5-17(28-9-13)19(33)22(23,24)25/h3,5,8-10,14,19,27,33H,4,6-7,26H2,1-2H3/t14-,19?/m0/s1
InChIKeyIJHKKMJBAXXECV-KTQQKIMGSA-N
XLogP3.37
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 71135038) is 1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(CC[C@H]2CC(C)=CN2)nc2c(-c3ccc(C(O)C(F)(F)F)nc3)cnn2c1N.
What is the InChIKey of 1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is IJHKKMJBAXXECV-KTQQKIMGSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-11-7-14(27-8-11)4-6-16-18(12(2)32)20(26)31-21(30-16)15(10-29-31)13-3-5-17(28-9-13)19(33)22(23,24)25/h3,5,8-10,14,19,27,33H,4,6-7,26H2,1-2H3/t14-,19?/m0/s1.
What are the key properties of 1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 460.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-5-[2-[(2S)-4-methyl-2,3-dihydro-1H-pyrrol-2-yl]ethyl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 71135038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).