3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile

C32H26F2N10 — CID 44552655

IUPAC3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3nnc(C(F)(F)c4cccc(-c5ncc(-c6cnn(CCN7CCCC7)c6)cn5)c4)n3n2)c1
InChIInChI=1S/C32H26F2N10/c33-32(34,31-40-39-29-10-9-28(41-44(29)31)23-6-3-5-22(15-23)17-35)27-8-4-7-24(16-27)30-36-18-25(19-37-30)26-20-38-43(21-26)14-13-42-11-1-2-12-42/h3-10,15-16,18-21H,1-2,11-14H2
InChIKeySYNCWZPVNCWFRZ-UHFFFAOYSA-N
MW588.63 g/mol
LogP5.22
Rot. Bonds8

About 3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile

3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (PubChem CID 44552655) has the molecular formula C32H26F2N10 and a molecular weight of 588.63 g/mol. Its IUPAC name is 3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
PubChem CID44552655
Molecular FormulaC32H26F2N10
Molecular Weight588.63 g/mol
Exact Mass588.23
IUPAC Name3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3nnc(C(F)(F)c4cccc(-c5ncc(-c6cnn(CCN7CCCC7)c6)cn5)c4)n3n2)c1
InChIInChI=1S/C32H26F2N10/c33-32(34,31-40-39-29-10-9-28(41-44(29)31)23-6-3-5-22(15-23)17-35)27-8-4-7-24(16-27)30-36-18-25(19-37-30)26-20-38-43(21-26)14-13-42-11-1-2-12-42/h3-10,15-16,18-21H,1-2,11-14H2
InChIKeySYNCWZPVNCWFRZ-UHFFFAOYSA-N
XLogP5.22
TPSA113.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The IUPAC name of 3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile (CID 44552655) is 3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile.
What is the SMILES notation for 3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The canonical SMILES for 3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is N#Cc1cccc(-c2ccc3nnc(C(F)(F)c4cccc(-c5ncc(-c6cnn(CCN7CCCC7)c6)cn5)c4)n3n2)c1.
What is the InChIKey of 3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
The InChIKey is SYNCWZPVNCWFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N10/c33-32(34,31-40-39-29-10-9-28(41-44(29)31)23-6-3-5-22(15-23)17-35)27-8-4-7-24(16-27)30-36-18-25(19-37-30)26-20-38-43(21-26)14-13-42-11-1-2-12-42/h3-10,15-16,18-21H,1-2,11-14H2.
What are the key properties of 3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile?
3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile has a molecular weight of 588.63 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile is sourced from PubChem (CID 44552655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).