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

C27H25FN8O3 — CID 73292756

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
SMILESCn1ccnc1C(O)(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C27H25FN8O3/c1-34-13-9-29-26(34)27(39,17-5-3-2-4-6-17)18-7-11-35(12-8-18)25(38)23(37)19-15-30-22-21(19)20(28)16-31-24(22)36-14-10-32-33-36/h2-6,9-10,13-16,18,30,39H,7-8,11-12H2,1H3
InChIKeyJVOAGINOVKCHFW-UHFFFAOYSA-N
MW528.55 g/mol
LogP2.37
Rot. Bonds6

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]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-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (PubChem CID 73292756) has the molecular formula C27H25FN8O3 and a molecular weight of 528.55 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]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-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
PubChem CID73292756
Molecular FormulaC27H25FN8O3
Molecular Weight528.55 g/mol
Exact Mass528.20
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
SMILESCn1ccnc1C(O)(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C27H25FN8O3/c1-34-13-9-29-26(34)27(39,17-5-3-2-4-6-17)18-7-11-35(12-8-18)25(38)23(37)19-15-30-22-21(19)20(28)16-31-24(22)36-14-10-32-33-36/h2-6,9-10,13-16,18,30,39H,7-8,11-12H2,1H3
InChIKeyJVOAGINOVKCHFW-UHFFFAOYSA-N
XLogP2.37
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione with MolForge

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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-(1-methylimidazol-2-yl)-phenylmethyl]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-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (CID 73292756) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]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-(1-methylimidazol-2-yl)-phenylmethyl]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-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is Cn1ccnc1C(O)(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is JVOAGINOVKCHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O3/c1-34-13-9-29-26(34)27(39,17-5-3-2-4-6-17)18-7-11-35(12-8-18)25(38)23(37)19-15-30-22-21(19)20(28)16-31-24(22)36-14-10-32-33-36/h2-6,9-10,13-16,18,30,39H,7-8,11-12H2,1H3.
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]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-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 528.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 73292756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).