6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C57H56FN17O3 — CID 155181123

IUPAC6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCC(OCOc6ccc(CN7C8CC7CN(c7cnc(-c9cc(N%10CCC(F)C%10)cn%10ncc(C#N)c9%10)cn7)C8)cn6)C5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C57H56FN17O3/c1-76-54-6-2-36(18-64-54)25-72-44-12-45(72)29-70(28-44)52-5-4-38(20-62-52)49-14-42(32-74-56(49)39(16-59)21-66-74)69-11-9-48(34-69)77-35-78-55-7-3-37(19-65-55)26-73-46-13-47(73)31-71(30-46)53-24-61-51(23-63-53)50-15-43(68-10-8-41(58)27-68)33-75-57(50)40(17-60)22-67-75/h2-7,14-15,18-24,32-33,41,44-48H,8-13,25-31,34-35H2,1H3
InChIKeyLBPBDTZYPPMFNG-UHFFFAOYSA-N
MW1046.19 g/mol
LogP6.15
Rot. Bonds15

About 6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile

6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155181123) has the molecular formula C57H56FN17O3 and a molecular weight of 1046.19 g/mol. Its IUPAC name is 6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155181123
Molecular FormulaC57H56FN17O3
Molecular Weight1046.19 g/mol
Exact Mass1045.47
IUPAC Name6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCOc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCC(OCOc6ccc(CN7C8CC7CN(c7cnc(-c9cc(N%10CCC(F)C%10)cn%10ncc(C#N)c9%10)cn7)C8)cn6)C5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIInChI=1S/C57H56FN17O3/c1-76-54-6-2-36(18-64-54)25-72-44-12-45(72)29-70(28-44)52-5-4-38(20-62-52)49-14-42(32-74-56(49)39(16-59)21-66-74)69-11-9-48(34-69)77-35-78-55-7-3-37(19-65-55)26-73-46-13-47(73)31-71(30-46)53-24-61-51(23-63-53)50-15-43(68-10-8-41(58)27-68)33-75-57(50)40(17-60)22-67-75/h2-7,14-15,18-24,32-33,41,44-48H,8-13,25-31,34-35H2,1H3
InChIKeyLBPBDTZYPPMFNG-UHFFFAOYSA-N
XLogP6.15
TPSA193.76 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001046.19
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155181123) is 6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCC(OCOc6ccc(CN7C8CC7CN(c7cnc(-c9cc(N%10CCC(F)C%10)cn%10ncc(C#N)c9%10)cn7)C8)cn6)C5)cn5ncc(C#N)c45)cn2)C3)cn1.
What is the InChIKey of 6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is LBPBDTZYPPMFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56FN17O3/c1-76-54-6-2-36(18-64-54)25-72-44-12-45(72)29-70(28-44)52-5-4-38(20-62-52)49-14-42(32-74-56(49)39(16-59)21-66-74)69-11-9-48(34-69)77-35-78-55-7-3-37(19-65-55)26-73-46-13-47(73)31-71(30-46)53-24-61-51(23-63-53)50-15-43(68-10-8-41(58)27-68)33-75-57(50)40(17-60)22-67-75/h2-7,14-15,18-24,32-33,41,44-48H,8-13,25-31,34-35H2,1H3.
What are the key properties of 6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 1046.19 g/mol, XLogP of 6.15, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[5-[[3-[5-[3-cyano-6-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-2-pyridinyl]oxymethoxy]pyrrolidin-1-yl]-4-[6-[6-[(6-methoxy-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155181123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).