2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C21H29F3N6O — CID 92580998

IUPAC2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)CN4CCN(C)CC4)C3)cc2n1
InChIInChI=1S/C21H29F3N6O/c1-14(2)16-10-18(21(22,23)24)30-19(25-16)11-17(26-30)15-4-5-29(12-15)20(31)13-28-8-6-27(3)7-9-28/h10-11,14-15H,4-9,12-13H2,1-3H3/t15-/m0/s1
InChIKeyZIGUNXYVBMDNEJ-HNNXBMFYSA-N
MW438.50 g/mol
LogP2.43
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone

2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92580998) has the molecular formula C21H29F3N6O and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID92580998
Molecular FormulaC21H29F3N6O
Molecular Weight438.50 g/mol
Exact Mass438.24
IUPAC Name2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILESCC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)CN4CCN(C)CC4)C3)cc2n1
InChIInChI=1S/C21H29F3N6O/c1-14(2)16-10-18(21(22,23)24)30-19(25-16)11-17(26-30)15-4-5-29(12-15)20(31)13-28-8-6-27(3)7-9-28/h10-11,14-15H,4-9,12-13H2,1-3H3/t15-/m0/s1
InChIKeyZIGUNXYVBMDNEJ-HNNXBMFYSA-N
XLogP2.43
TPSA56.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 92580998) is 2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CCN(C(=O)CN4CCN(C)CC4)C3)cc2n1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is ZIGUNXYVBMDNEJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29F3N6O/c1-14(2)16-10-18(21(22,23)24)30-19(25-16)11-17(26-30)15-4-5-29(12-15)20(31)13-28-8-6-27(3)7-9-28/h10-11,14-15H,4-9,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?
2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 438.50 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1-[(3S)-3-[5-propan-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92580998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).