[cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile

C25H26BN7O — CID 162433506

IUPAC[cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile
SMILESCOc1c(-c2ccc3nc(N4CCC(B(C#N)C5CC5)C4)ccc3n2)nn2cc(C)nc(C)c12
InChIInChI=1S/C25H26BN7O/c1-15-12-33-24(16(2)28-15)25(34-3)23(31-33)21-7-6-20-19(29-21)8-9-22(30-20)32-11-10-18(13-32)26(14-27)17-4-5-17/h6-9,12,17-18H,4-5,10-11,13H2,1-3H3
InChIKeyGHDWKUFGJFKBMN-UHFFFAOYSA-N
MW451.34 g/mol
LogP4.27
Rot. Bonds5

About [cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile

[cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile (PubChem CID 162433506) has the molecular formula C25H26BN7O and a molecular weight of 451.34 g/mol. Its IUPAC name is [cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile.

Molecular Properties

Compound Name[cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile
PubChem CID162433506
Molecular FormulaC25H26BN7O
Molecular Weight451.34 g/mol
Exact Mass451.23
IUPAC Name[cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile
SMILESCOc1c(-c2ccc3nc(N4CCC(B(C#N)C5CC5)C4)ccc3n2)nn2cc(C)nc(C)c12
InChIInChI=1S/C25H26BN7O/c1-15-12-33-24(16(2)28-15)25(34-3)23(31-33)21-7-6-20-19(29-21)8-9-22(30-20)32-11-10-18(13-32)26(14-27)17-4-5-17/h6-9,12,17-18H,4-5,10-11,13H2,1-3H3
InChIKeyGHDWKUFGJFKBMN-UHFFFAOYSA-N
XLogP4.27
TPSA92.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of [cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile?
The IUPAC name of [cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile (CID 162433506) is [cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile.
What is the SMILES notation for [cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile?
The canonical SMILES for [cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile is COc1c(-c2ccc3nc(N4CCC(B(C#N)C5CC5)C4)ccc3n2)nn2cc(C)nc(C)c12.
What is the InChIKey of [cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile?
The InChIKey is GHDWKUFGJFKBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BN7O/c1-15-12-33-24(16(2)28-15)25(34-3)23(31-33)21-7-6-20-19(29-21)8-9-22(30-20)32-11-10-18(13-32)26(14-27)17-4-5-17/h6-9,12,17-18H,4-5,10-11,13H2,1-3H3.
What are the key properties of [cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile?
[cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile has a molecular weight of 451.34 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclopropyl-[1-[6-(3-methoxy-4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,5-naphthyridin-2-yl]pyrrolidin-3-yl]boranyl]formonitrile is sourced from PubChem (CID 162433506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).