[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone

C22H31F3N8O — CID 123423323

IUPAC[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone
SMILESCc1cn2nc(C3CCCCN3C(=O)C3CN(C)NC3C(F)(F)F)cc2nc1N1CCC(N)C1
InChIInChI=1S/C22H31F3N8O/c1-13-10-33-18(27-20(13)31-8-6-14(26)11-31)9-16(28-33)17-5-3-4-7-32(17)21(34)15-12-30(2)29-19(15)22(23,24)25/h9-10,14-15,17,19,29H,3-8,11-12,26H2,1-2H3
InChIKeyFHYFTGTWMUAAFB-UHFFFAOYSA-N
MW480.54 g/mol
LogP1.63
Rot. Bonds3

About [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone (PubChem CID 123423323) has the molecular formula C22H31F3N8O and a molecular weight of 480.54 g/mol. Its IUPAC name is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone.

Molecular Properties

Compound Name[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone
PubChem CID123423323
Molecular FormulaC22H31F3N8O
Molecular Weight480.54 g/mol
Exact Mass480.26
IUPAC Name[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone
SMILESCc1cn2nc(C3CCCCN3C(=O)C3CN(C)NC3C(F)(F)F)cc2nc1N1CCC(N)C1
InChIInChI=1S/C22H31F3N8O/c1-13-10-33-18(27-20(13)31-8-6-14(26)11-31)9-16(28-33)17-5-3-4-7-32(17)21(34)15-12-30(2)29-19(15)22(23,24)25/h9-10,14-15,17,19,29H,3-8,11-12,26H2,1-2H3
InChIKeyFHYFTGTWMUAAFB-UHFFFAOYSA-N
XLogP1.63
TPSA95.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone?
The IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone (CID 123423323) is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone.
What is the SMILES notation for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone?
The canonical SMILES for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone is Cc1cn2nc(C3CCCCN3C(=O)C3CN(C)NC3C(F)(F)F)cc2nc1N1CCC(N)C1.
What is the InChIKey of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone?
The InChIKey is FHYFTGTWMUAAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N8O/c1-13-10-33-18(27-20(13)31-8-6-14(26)11-31)9-16(28-33)17-5-3-4-7-32(17)21(34)15-12-30(2)29-19(15)22(23,24)25/h9-10,14-15,17,19,29H,3-8,11-12,26H2,1-2H3.
What are the key properties of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone?
[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone has a molecular weight of 480.54 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[1-methyl-3-(trifluoromethyl)pyrazolidin-4-yl]methanone is sourced from PubChem (CID 123423323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).