5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C18H25FN6 — CID 56892891

IUPAC5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCc1cnc(C)c(N2CCCn3nc(CN4CC[C@H](F)C4)cc3C2)n1
InChIInChI=1S/C18H25FN6/c1-13-9-20-14(2)18(21-13)24-5-3-6-25-17(12-24)8-16(22-25)11-23-7-4-15(19)10-23/h8-9,15H,3-7,10-12H2,1-2H3/t15-/m0/s1
InChIKeyLGXMXLJDXMKHAW-HNNXBMFYSA-N
MW344.44 g/mol
LogP2.24
Rot. Bonds3

About 5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 56892891) has the molecular formula C18H25FN6 and a molecular weight of 344.44 g/mol. Its IUPAC name is 5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID56892891
Molecular FormulaC18H25FN6
Molecular Weight344.44 g/mol
Exact Mass344.21
IUPAC Name5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCc1cnc(C)c(N2CCCn3nc(CN4CC[C@H](F)C4)cc3C2)n1
InChIInChI=1S/C18H25FN6/c1-13-9-20-14(2)18(21-13)24-5-3-6-25-17(12-24)8-16(22-25)11-23-7-4-15(19)10-23/h8-9,15H,3-7,10-12H2,1-2H3/t15-/m0/s1
InChIKeyLGXMXLJDXMKHAW-HNNXBMFYSA-N
XLogP2.24
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 56892891) is 5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is Cc1cnc(C)c(N2CCCn3nc(CN4CC[C@H](F)C4)cc3C2)n1.
What is the InChIKey of 5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is LGXMXLJDXMKHAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25FN6/c1-13-9-20-14(2)18(21-13)24-5-3-6-25-17(12-24)8-16(22-25)11-23-7-4-15(19)10-23/h8-9,15H,3-7,10-12H2,1-2H3/t15-/m0/s1.
What are the key properties of 5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 344.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-dimethylpyrazin-2-yl)-2-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56892891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).