3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione

C21H27FN8O2 — CID 177300960

IUPAC3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2cnc(N3CCN(Cc4cc5n(n4)CCNC5)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C21H27FN8O2/c22-17-10-14(25-18-1-2-19(31)26-21(18)32)11-24-20(17)29-7-5-28(6-8-29)13-15-9-16-12-23-3-4-30(16)27-15/h9-11,18,23,25H,1-8,12-13H2,(H,26,31,32)
InChIKeyFUNFEUIKXWAKDT-UHFFFAOYSA-N
MW442.50 g/mol
LogP0.06
Rot. Bonds5

About 3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione

3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione (PubChem CID 177300960) has the molecular formula C21H27FN8O2 and a molecular weight of 442.50 g/mol. Its IUPAC name is 3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
PubChem CID177300960
Molecular FormulaC21H27FN8O2
Molecular Weight442.50 g/mol
Exact Mass442.22
IUPAC Name3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2cnc(N3CCN(Cc4cc5n(n4)CCNC5)CC3)c(F)c2)C(=O)N1
InChIInChI=1S/C21H27FN8O2/c22-17-10-14(25-18-1-2-19(31)26-21(18)32)11-24-20(17)29-7-5-28(6-8-29)13-15-9-16-12-23-3-4-30(16)27-15/h9-11,18,23,25H,1-8,12-13H2,(H,26,31,32)
InChIKeyFUNFEUIKXWAKDT-UHFFFAOYSA-N
XLogP0.06
TPSA107.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?
The IUPAC name of 3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione (CID 177300960) is 3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione.
What is the SMILES notation for 3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?
The canonical SMILES for 3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione is O=C1CCC(Nc2cnc(N3CCN(Cc4cc5n(n4)CCNC5)CC3)c(F)c2)C(=O)N1.
What is the InChIKey of 3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?
The InChIKey is FUNFEUIKXWAKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN8O2/c22-17-10-14(25-18-1-2-19(31)26-21(18)32)11-24-20(17)29-7-5-28(6-8-29)13-15-9-16-12-23-3-4-30(16)27-15/h9-11,18,23,25H,1-8,12-13H2,(H,26,31,32).
What are the key properties of 3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione?
3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione has a molecular weight of 442.50 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-6-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]amino]piperidine-2,6-dione is sourced from PubChem (CID 177300960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).