1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

C24H26FN7O4 — CID 57377682

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)C2CC3CCC2C(O)C3)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C24H26FN7O4/c25-17-12-27-22(32-4-3-28-29-32)20-19(17)16(11-26-20)21(34)24(36)31-7-5-30(6-8-31)23(35)15-9-13-1-2-14(15)18(33)10-13/h3-4,11-15,18,26,33H,1-2,5-10H2
InChIKeyFMZFLUUJWZWSTP-UHFFFAOYSA-N
MW495.52 g/mol
LogP0.93
Rot. Bonds4

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 57377682) has the molecular formula C24H26FN7O4 and a molecular weight of 495.52 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID57377682
Molecular FormulaC24H26FN7O4
Molecular Weight495.52 g/mol
Exact Mass495.20
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)C2CC3CCC2C(O)C3)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C24H26FN7O4/c25-17-12-27-22(32-4-3-28-29-32)20-19(17)16(11-26-20)21(34)24(36)31-7-5-30(6-8-31)23(35)15-9-13-1-2-14(15)18(33)10-13/h3-4,11-15,18,26,33H,1-2,5-10H2
InChIKeyFMZFLUUJWZWSTP-UHFFFAOYSA-N
XLogP0.93
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 57377682) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)C2CC3CCC2C(O)C3)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is FMZFLUUJWZWSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O4/c25-17-12-27-22(32-4-3-28-29-32)20-19(17)16(11-26-20)21(34)24(36)31-7-5-30(6-8-31)23(35)15-9-13-1-2-14(15)18(33)10-13/h3-4,11-15,18,26,33H,1-2,5-10H2.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 495.52 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(6-hydroxybicyclo[2.2.2]octane-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 57377682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).