1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

C25H21FN10O3 — CID 59511468

IUPAC1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-c2cccnc2F)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12
InChIInChI=1S/C25H21FN10O3/c1-39-17-14-30-20(15-5-4-8-28-23(15)26)21-19(17)16(13-29-21)22(37)24(38)34-9-11-35(12-10-34)25-31-32-33-36(25)18-6-2-3-7-27-18/h2-8,13-14,29H,9-12H2,1H3
InChIKeyPBONOVAIEOBBIT-UHFFFAOYSA-N
MW528.51 g/mol
LogP1.67
Rot. Bonds6

About 1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 59511468) has the molecular formula C25H21FN10O3 and a molecular weight of 528.51 g/mol. Its IUPAC name is 1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
PubChem CID59511468
Molecular FormulaC25H21FN10O3
Molecular Weight528.51 g/mol
Exact Mass528.18
IUPAC Name1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
SMILESCOc1cnc(-c2cccnc2F)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12
InChIInChI=1S/C25H21FN10O3/c1-39-17-14-30-20(15-5-4-8-28-23(15)26)21-19(17)16(13-29-21)22(37)24(38)34-9-11-35(12-10-34)25-31-32-33-36(25)18-6-2-3-7-27-18/h2-8,13-14,29H,9-12H2,1H3
InChIKeyPBONOVAIEOBBIT-UHFFFAOYSA-N
XLogP1.67
TPSA147.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 59511468) is 1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-c2cccnc2F)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12.
What is the InChIKey of 1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is PBONOVAIEOBBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN10O3/c1-39-17-14-30-20(15-5-4-8-28-23(15)26)21-19(17)16(13-29-21)22(37)24(38)34-9-11-35(12-10-34)25-31-32-33-36(25)18-6-2-3-7-27-18/h2-8,13-14,29H,9-12H2,1H3.
What are the key properties of 1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione?
1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 528.51 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 59511468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).