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

C28H32FN7O4 — CID 67963468

IUPAC1-[4-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCC[C@@]12CC3C[C@@](O)(C1)C[C@](C(=O)N1CCN(C(=O)C(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)CC1)(C3)C2
InChIInChI=1S/C28H32FN7O4/c1-2-26-9-17-10-27(14-26,16-28(40,11-17)15-26)25(39)35-7-5-34(6-8-35)24(38)22(37)18-12-30-21-20(18)19(29)13-31-23(21)36-4-3-32-33-36/h3-4,12-13,17,30,40H,2,5-11,14-16H2,1H3/t17?,26-,27-,28+/m0/s1
InChIKeyWKHSFTHPUBTQMV-DULCMVPVSA-N
MW549.61 g/mol
LogP2.25
Rot. Bonds5

About 1-[4-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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 67963468) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is 1-[4-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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 CID67963468
Molecular FormulaC28H32FN7O4
Molecular Weight549.61 g/mol
Exact Mass549.25
IUPAC Name1-[4-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-1-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCC[C@@]12CC3C[C@@](O)(C1)C[C@](C(=O)N1CCN(C(=O)C(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)CC1)(C3)C2
InChIInChI=1S/C28H32FN7O4/c1-2-26-9-17-10-27(14-26,16-28(40,11-17)15-26)25(39)35-7-5-34(6-8-35)24(38)22(37)18-12-30-21-20(18)19(29)13-31-23(21)36-4-3-32-33-36/h3-4,12-13,17,30,40H,2,5-11,14-16H2,1H3/t17?,26-,27-,28+/m0/s1
InChIKeyWKHSFTHPUBTQMV-DULCMVPVSA-N
XLogP2.25
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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 67963468) is 1-[4-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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 CC[C@@]12CC3C[C@@](O)(C1)C[C@](C(=O)N1CCN(C(=O)C(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)CC1)(C3)C2.
What is the InChIKey of 1-[4-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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 WKHSFTHPUBTQMV-DULCMVPVSA-N. The full InChI is InChI=1S/C28H32FN7O4/c1-2-26-9-17-10-27(14-26,16-28(40,11-17)15-26)25(39)35-7-5-34(6-8-35)24(38)22(37)18-12-30-21-20(18)19(29)13-31-23(21)36-4-3-32-33-36/h3-4,12-13,17,30,40H,2,5-11,14-16H2,1H3/t17?,26-,27-,28+/m0/s1.
What are the key properties of 1-[4-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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 549.61 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,3S,5R)-3-ethyl-5-hydroxyadamantane-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 67963468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).