1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione

C28H23F2N7O3 — CID 44555792

IUPAC1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C(C)(F)F)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
InChIInChI=1S/C28H23F2N7O3/c1-28(29,30)27-34-15-37(35-27)25-23-22(21(40-2)13-33-25)19(12-32-23)24(38)26(39)36-11-9-17-16(14-36)6-5-7-18(17)20-8-3-4-10-31-20/h3-8,10,12-13,15,32H,9,11,14H2,1-2H3
InChIKeyKPXRUZGARFIXBL-UHFFFAOYSA-N
MW543.53 g/mol
LogP4.09
Rot. Bonds6

About 1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione

1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione (PubChem CID 44555792) has the molecular formula C28H23F2N7O3 and a molecular weight of 543.53 g/mol. Its IUPAC name is 1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
PubChem CID44555792
Molecular FormulaC28H23F2N7O3
Molecular Weight543.53 g/mol
Exact Mass543.18
IUPAC Name1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione
SMILESCOc1cnc(-n2cnc(C(C)(F)F)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12
InChIInChI=1S/C28H23F2N7O3/c1-28(29,30)27-34-15-37(35-27)25-23-22(21(40-2)13-33-25)19(12-32-23)24(38)26(39)36-11-9-17-16(14-36)6-5-7-18(17)20-8-3-4-10-31-20/h3-8,10,12-13,15,32H,9,11,14H2,1-2H3
InChIKeyKPXRUZGARFIXBL-UHFFFAOYSA-N
XLogP4.09
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The IUPAC name of 1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione (CID 44555792) is 1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione is COc1cnc(-n2cnc(C(C)(F)F)n2)c2[nH]cc(C(=O)C(=O)N3CCc4c(cccc4-c4ccccn4)C3)c12.
What is the InChIKey of 1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
The InChIKey is KPXRUZGARFIXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O3/c1-28(29,30)27-34-15-37(35-27)25-23-22(21(40-2)13-33-25)19(12-32-23)24(38)26(39)36-11-9-17-16(14-36)6-5-7-18(17)20-8-3-4-10-31-20/h3-8,10,12-13,15,32H,9,11,14H2,1-2H3.
What are the key properties of 1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione?
1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione has a molecular weight of 543.53 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(5-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethane-1,2-dione is sourced from PubChem (CID 44555792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).