1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione

C29H25FN6O3 — CID 73292587

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C29H25FN6O3/c30-23-18-32-27(36-16-13-33-34-36)25-24(23)22(17-31-25)26(37)28(38)35-14-11-21(12-15-35)29(39,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,13,16-18,21,31,39H,11-12,14-15H2
InChIKeyPDAWGNBWXHFVLU-UHFFFAOYSA-N
MW524.56 g/mol
LogP3.64
Rot. Bonds6

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione (PubChem CID 73292587) has the molecular formula C29H25FN6O3 and a molecular weight of 524.56 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-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-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione
PubChem CID73292587
Molecular FormulaC29H25FN6O3
Molecular Weight524.56 g/mol
Exact Mass524.20
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
InChIInChI=1S/C29H25FN6O3/c30-23-18-32-27(36-16-13-33-34-36)25-24(23)22(17-31-25)26(37)28(38)35-14-11-21(12-15-35)29(39,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,13,16-18,21,31,39H,11-12,14-15H2
InChIKeyPDAWGNBWXHFVLU-UHFFFAOYSA-N
XLogP3.64
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[hydroxy(diphenyl)methyl]piperidin-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-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione (CID 73292587) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-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-[hydroxy(diphenyl)methyl]piperidin-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-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCC(C(O)(c2ccccc2)c2ccccc2)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-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is PDAWGNBWXHFVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O3/c30-23-18-32-27(36-16-13-33-34-36)25-24(23)22(17-31-25)26(37)28(38)35-14-11-21(12-15-35)29(39,19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,13,16-18,21,31,39H,11-12,14-15H2.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione?
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 524.56 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 73292587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).