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2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile

C26H21ClFN7O — CID 178130597

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile
SMILESCc1c(-c2cc(OC(C)c3cncc4cc(F)ccc34)c3c(Cl)cnn3c2)nn2c1CN(C#N)CC2
InChIInChI=1S/C26H21ClFN7O/c1-15-23-13-33(14-29)5-6-34(23)32-25(15)18-8-24(26-22(27)11-31-35(26)12-18)36-16(2)21-10-30-9-17-7-19(28)3-4-20(17)21/h3-4,7-12,16H,5-6,13H2,1-2H3
InChIKeyHXJXMWVOUBAZGQ-UHFFFAOYSA-N
MW501.95 g/mol
LogP5.28
Rot. Bonds4

About 2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile

2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile (PubChem CID 178130597) has the molecular formula C26H21ClFN7O and a molecular weight of 501.95 g/mol. Its IUPAC name is 2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile
PubChem CID178130597
Molecular FormulaC26H21ClFN7O
Molecular Weight501.95 g/mol
Exact Mass501.15
IUPAC Name2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile
SMILESCc1c(-c2cc(OC(C)c3cncc4cc(F)ccc34)c3c(Cl)cnn3c2)nn2c1CN(C#N)CC2
InChIInChI=1S/C26H21ClFN7O/c1-15-23-13-33(14-29)5-6-34(23)32-25(15)18-8-24(26-22(27)11-31-35(26)12-18)36-16(2)21-10-30-9-17-7-19(28)3-4-20(17)21/h3-4,7-12,16H,5-6,13H2,1-2H3
InChIKeyHXJXMWVOUBAZGQ-UHFFFAOYSA-N
XLogP5.28
TPSA84.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.95
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile?
The IUPAC name of 2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile (CID 178130597) is 2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile.
What is the SMILES notation for 2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile?
The canonical SMILES for 2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile is Cc1c(-c2cc(OC(C)c3cncc4cc(F)ccc34)c3c(Cl)cnn3c2)nn2c1CN(C#N)CC2.
What is the InChIKey of 2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile?
The InChIKey is HXJXMWVOUBAZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN7O/c1-15-23-13-33(14-29)5-6-34(23)32-25(15)18-8-24(26-22(27)11-31-35(26)12-18)36-16(2)21-10-30-9-17-7-19(28)3-4-20(17)21/h3-4,7-12,16H,5-6,13H2,1-2H3.
What are the key properties of 2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile?
2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile has a molecular weight of 501.95 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[1-(7-fluoroisoquinolin-4-yl)ethoxy]pyrazolo[1,5-a]pyridin-6-yl]-3-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonitrile is sourced from PubChem (CID 178130597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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