1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(5-methyl-1H-imidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione

C27H25FN8O3 — CID 118254007

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(5-methyl-1H-imidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
SMILESCc1cnc(C(O)(c2ccccc2)C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)[nH]1
InChIInChI=1S/C27H25FN8O3/c1-16-13-31-26(33-16)27(39,17-5-3-2-4-6-17)18-7-10-35(11-8-18)25(38)23(37)19-14-29-22-21(19)20(28)15-30-24(22)36-12-9-32-34-36/h2-6,9,12-15,18,29,39H,7-8,10-11H2,1H3,(H,31,33)
InChIKeyQEDOCRBYSWOYJC-UHFFFAOYSA-N
MW528.55 g/mol
LogP2.67
Rot. Bonds6

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(5-methyl-1H-imidazol-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-(5-methyl-1H-imidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (PubChem CID 118254007) 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-(5-methyl-1H-imidazol-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-(5-methyl-1H-imidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
PubChem CID118254007
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-(5-methyl-1H-imidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
SMILESCc1cnc(C(O)(c2ccccc2)C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)[nH]1
InChIInChI=1S/C27H25FN8O3/c1-16-13-31-26(33-16)27(39,17-5-3-2-4-6-17)18-7-10-35(11-8-18)25(38)23(37)19-14-29-22-21(19)20(28)15-30-24(22)36-12-9-32-34-36/h2-6,9,12-15,18,29,39H,7-8,10-11H2,1H3,(H,31,33)
InChIKeyQEDOCRBYSWOYJC-UHFFFAOYSA-N
XLogP2.67
TPSA145.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.55
LogP ≤ 52.67
H-Bond Donors ≤ 53
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-[hydroxy-(5-methyl-1H-imidazol-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-(5-methyl-1H-imidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (CID 118254007) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(5-methyl-1H-imidazol-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-(5-methyl-1H-imidazol-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-(5-methyl-1H-imidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is Cc1cnc(C(O)(c2ccccc2)C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)[nH]1.
What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(5-methyl-1H-imidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is QEDOCRBYSWOYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O3/c1-16-13-31-26(33-16)27(39,17-5-3-2-4-6-17)18-7-10-35(11-8-18)25(38)23(37)19-14-29-22-21(19)20(28)15-30-24(22)36-12-9-32-34-36/h2-6,9,12-15,18,29,39H,7-8,10-11H2,1H3,(H,31,33).
What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(5-methyl-1H-imidazol-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-(5-methyl-1H-imidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 528.55 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 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-[hydroxy-(5-methyl-1H-imidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 118254007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).