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

C27H25FN8O2 — CID 73292912

IUPAC1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
SMILESCn1ccnc1C(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C27H25FN8O2/c1-34-13-9-29-25(34)21(17-5-3-2-4-6-17)18-7-11-35(12-8-18)27(38)24(37)19-15-30-23-22(19)20(28)16-31-26(23)36-14-10-32-33-36/h2-6,9-10,13-16,18,21,30H,7-8,11-12H2,1H3
InChIKeyIDRFZWNWPSNJLC-UHFFFAOYSA-N
MW512.55 g/mol
LogP3.27
Rot. Bonds6

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(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-[(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (PubChem CID 73292912) has the molecular formula C27H25FN8O2 and a molecular weight of 512.55 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(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-[(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
PubChem CID73292912
Molecular FormulaC27H25FN8O2
Molecular Weight512.55 g/mol
Exact Mass512.21
IUPAC Name1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
SMILESCn1ccnc1C(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
InChIInChI=1S/C27H25FN8O2/c1-34-13-9-29-25(34)21(17-5-3-2-4-6-17)18-7-11-35(12-8-18)27(38)24(37)19-15-30-23-22(19)20(28)16-31-26(23)36-14-10-32-33-36/h2-6,9-10,13-16,18,21,30H,7-8,11-12H2,1H3
InChIKeyIDRFZWNWPSNJLC-UHFFFAOYSA-N
XLogP3.27
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
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-[(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-[(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (CID 73292912) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(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-[(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-[(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is Cn1ccnc1C(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-[(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is IDRFZWNWPSNJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O2/c1-34-13-9-29-25(34)21(17-5-3-2-4-6-17)18-7-11-35(12-8-18)27(38)24(37)19-15-30-23-22(19)20(28)16-31-26(23)36-14-10-32-33-36/h2-6,9-10,13-16,18,21,30H,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-[(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-[(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 512.55 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 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-[(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 73292912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).