4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

C61H61FN18O — CID 155181124

IUPAC4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCN(C)C1CCN(c2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OCC5CN(c6cc(-c7ccc(N8CC9CC(C8)N9Cc8cnc9[nH]ccc9c8)nc7)c7c(C#N)cnn7c6)CC5F)nc4)nc3)c3c(C#N)cnn3c2)C1
InChIInChI=1S/C61H61FN18O/c1-72(2)46-10-12-73(29-46)47-16-53(59-43(18-63)24-70-79(59)34-47)41-4-6-56(66-22-41)75-30-49-14-50(31-75)77(49)26-38-3-8-58(68-20-38)81-37-45-28-74(36-55(45)62)48-17-54(60-44(19-64)25-71-80(60)35-48)42-5-7-57(67-23-42)76-32-51-15-52(33-76)78(51)27-39-13-40-9-11-65-61(40)69-21-39/h3-9,11,13,16-17,20-25,34-35,45-46,49-52,55H,10,12,14-15,26-33,36-37H2,1-2H3,(H,65,69)
InChIKeyHTBUMJSKVHEBEX-UHFFFAOYSA-N
MW1081.28 g/mol
LogP7.04
Rot. Bonds14

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

4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (PubChem CID 155181124) has the molecular formula C61H61FN18O and a molecular weight of 1081.28 g/mol. Its IUPAC name is 4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
PubChem CID155181124
Molecular FormulaC61H61FN18O
Molecular Weight1081.28 g/mol
Exact Mass1080.53
IUPAC Name4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile
SMILESCN(C)C1CCN(c2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OCC5CN(c6cc(-c7ccc(N8CC9CC(C8)N9Cc8cnc9[nH]ccc9c8)nc7)c7c(C#N)cnn7c6)CC5F)nc4)nc3)c3c(C#N)cnn3c2)C1
InChIInChI=1S/C61H61FN18O/c1-72(2)46-10-12-73(29-46)47-16-53(59-43(18-63)24-70-79(59)34-47)41-4-6-56(66-22-41)75-30-49-14-50(31-75)77(49)26-38-3-8-58(68-20-38)81-37-45-28-74(36-55(45)62)48-17-54(60-44(19-64)25-71-80(60)35-48)42-5-7-57(67-23-42)76-32-51-15-52(33-76)78(51)27-39-13-40-9-11-65-61(40)69-21-39/h3-9,11,13,16-17,20-25,34-35,45-46,49-52,55H,10,12,14-15,26-33,36-37H2,1-2H3,(H,65,69)
InChIKeyHTBUMJSKVHEBEX-UHFFFAOYSA-N
XLogP7.04
TPSA181.44 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.28
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The IUPAC name of 4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile (CID 155181124) is 4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The canonical SMILES for 4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is CN(C)C1CCN(c2cc(-c3ccc(N4CC5CC(C4)N5Cc4ccc(OCC5CN(c6cc(-c7ccc(N8CC9CC(C8)N9Cc8cnc9[nH]ccc9c8)nc7)c7c(C#N)cnn7c6)CC5F)nc4)nc3)c3c(C#N)cnn3c2)C1.
What is the InChIKey of 4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
The InChIKey is HTBUMJSKVHEBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H61FN18O/c1-72(2)46-10-12-73(29-46)47-16-53(59-43(18-63)24-70-79(59)34-47)41-4-6-56(66-22-41)75-30-49-14-50(31-75)77(49)26-38-3-8-58(68-20-38)81-37-45-28-74(36-55(45)62)48-17-54(60-44(19-64)25-71-80(60)35-48)42-5-7-57(67-23-42)76-32-51-15-52(33-76)78(51)27-39-13-40-9-11-65-61(40)69-21-39/h3-9,11,13,16-17,20-25,34-35,45-46,49-52,55H,10,12,14-15,26-33,36-37H2,1-2H3,(H,65,69).
What are the key properties of 4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile?
4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile has a molecular weight of 1081.28 g/mol, XLogP of 7.04, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-[[6-[[1-[3-cyano-4-[6-[6-(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]pyrazolo[1,5-a]pyridin-6-yl]-4-fluoropyrrolidin-3-yl]methoxy]-3-pyridinyl]methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile is sourced from PubChem (CID 155181124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).