[(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone

C21H27F2N9O2 — CID 171744814

IUPAC[(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone
SMILESCc1ccc(-c2nc3nc(N4CCC[C@H]4C(=O)N4CCN(CC(C)(F)F)CC4)nc(N)n3n2)o1
InChIInChI=1S/C21H27F2N9O2/c1-13-5-6-15(34-13)16-25-20-27-19(26-18(24)32(20)28-16)31-7-3-4-14(31)17(33)30-10-8-29(9-11-30)12-21(2,22)23/h5-6,14H,3-4,7-12H2,1-2H3,(H2,24,25,26,27,28)/t14-/m0/s1
InChIKeyQPPCRVWEQPHDAL-AWEZNQCLSA-N
MW475.50 g/mol
LogP1.44
Rot. Bonds5

About [(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone

[(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone (PubChem CID 171744814) has the molecular formula C21H27F2N9O2 and a molecular weight of 475.50 g/mol. Its IUPAC name is [(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone
PubChem CID171744814
Molecular FormulaC21H27F2N9O2
Molecular Weight475.50 g/mol
Exact Mass475.23
IUPAC Name[(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone
SMILESCc1ccc(-c2nc3nc(N4CCC[C@H]4C(=O)N4CCN(CC(C)(F)F)CC4)nc(N)n3n2)o1
InChIInChI=1S/C21H27F2N9O2/c1-13-5-6-15(34-13)16-25-20-27-19(26-18(24)32(20)28-16)31-7-3-4-14(31)17(33)30-10-8-29(9-11-30)12-21(2,22)23/h5-6,14H,3-4,7-12H2,1-2H3,(H2,24,25,26,27,28)/t14-/m0/s1
InChIKeyQPPCRVWEQPHDAL-AWEZNQCLSA-N
XLogP1.44
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone?
The IUPAC name of [(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone (CID 171744814) is [(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone?
The canonical SMILES for [(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone is Cc1ccc(-c2nc3nc(N4CCC[C@H]4C(=O)N4CCN(CC(C)(F)F)CC4)nc(N)n3n2)o1.
What is the InChIKey of [(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone?
The InChIKey is QPPCRVWEQPHDAL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27F2N9O2/c1-13-5-6-15(34-13)16-25-20-27-19(26-18(24)32(20)28-16)31-7-3-4-14(31)17(33)30-10-8-29(9-11-30)12-21(2,22)23/h5-6,14H,3-4,7-12H2,1-2H3,(H2,24,25,26,27,28)/t14-/m0/s1.
What are the key properties of [(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone?
[(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone has a molecular weight of 475.50 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-amino-2-(5-methylfuran-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoropropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 171744814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).