1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C28H33FN8O3 — CID 67963452

IUPAC1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@]12CC3(N)CC(C(=O)N4CCN(C(=O)C(=O)c5c[nH]c6c(-n7ccnn7)ncc(F)c56)CC4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C28H33FN8O3/c1-25-11-26(2)13-27(12-25,16-28(30,14-25)15-26)24(40)36-7-5-35(6-8-36)23(39)21(38)17-9-31-20-19(17)18(29)10-32-22(20)37-4-3-33-34-37/h3-4,9-10,31H,5-8,11-16,30H2,1-2H3/t25-,26+,27?,28?
InChIKeyPZEIEXBYBAGBQZ-YBUAWYOBSA-N
MW548.62 g/mol
LogP2.21
Rot. Bonds4

About 1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 67963452) has the molecular formula C28H33FN8O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is 1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID67963452
Molecular FormulaC28H33FN8O3
Molecular Weight548.62 g/mol
Exact Mass548.27
IUPAC Name1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@]12CC3(N)CC(C(=O)N4CCN(C(=O)C(=O)c5c[nH]c6c(-n7ccnn7)ncc(F)c56)CC4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C28H33FN8O3/c1-25-11-26(2)13-27(12-25,16-28(30,14-25)15-26)24(40)36-7-5-35(6-8-36)23(39)21(38)17-9-31-20-19(17)18(29)10-32-22(20)37-4-3-33-34-37/h3-4,9-10,31H,5-8,11-16,30H2,1-2H3/t25-,26+,27?,28?
InChIKeyPZEIEXBYBAGBQZ-YBUAWYOBSA-N
XLogP2.21
TPSA143.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 67963452) is 1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is C[C@]12CC3(N)CC(C(=O)N4CCN(C(=O)C(=O)c5c[nH]c6c(-n7ccnn7)ncc(F)c56)CC4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of 1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is PZEIEXBYBAGBQZ-YBUAWYOBSA-N. The full InChI is InChI=1S/C28H33FN8O3/c1-25-11-26(2)13-27(12-25,16-28(30,14-25)15-26)24(40)36-7-5-35(6-8-36)23(39)21(38)17-9-31-20-19(17)18(29)10-32-22(20)37-4-3-33-34-37/h3-4,9-10,31H,5-8,11-16,30H2,1-2H3/t25-,26+,27?,28?.
What are the key properties of 1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 548.62 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5S,7R)-3-amino-5,7-dimethyladamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 67963452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).