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

C26H25F2N9 — CID 44552657

IUPAC3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc2nnc(C(F)(F)c3cccc(-c4ncc(-c5cnn(CCN6CCCC6)c5)cn4)c3)n2n1
InChIInChI=1S/C26H25F2N9/c1-18-7-8-23-32-33-25(37(23)34-18)26(27,28)22-6-4-5-19(13-22)24-29-14-20(15-30-24)21-16-31-36(17-21)12-11-35-9-2-3-10-35/h4-8,13-17H,2-3,9-12H2,1H3
InChIKeyGNFKUIYBGJHLFV-UHFFFAOYSA-N
MW501.55 g/mol
LogP3.99
Rot. Bonds7

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

3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 44552657) has the molecular formula C26H25F2N9 and a molecular weight of 501.55 g/mol. Its IUPAC name is 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID44552657
Molecular FormulaC26H25F2N9
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCc1ccc2nnc(C(F)(F)c3cccc(-c4ncc(-c5cnn(CCN6CCCC6)c5)cn4)c3)n2n1
InChIInChI=1S/C26H25F2N9/c1-18-7-8-23-32-33-25(37(23)34-18)26(27,28)22-6-4-5-19(13-22)24-29-14-20(15-30-24)21-16-31-36(17-21)12-11-35-9-2-3-10-35/h4-8,13-17H,2-3,9-12H2,1H3
InChIKeyGNFKUIYBGJHLFV-UHFFFAOYSA-N
XLogP3.99
TPSA89.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 44552657) is 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1ccc2nnc(C(F)(F)c3cccc(-c4ncc(-c5cnn(CCN6CCCC6)c5)cn4)c3)n2n1.
What is the InChIKey of 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is GNFKUIYBGJHLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N9/c1-18-7-8-23-32-33-25(37(23)34-18)26(27,28)22-6-4-5-19(13-22)24-29-14-20(15-30-24)21-16-31-36(17-21)12-11-35-9-2-3-10-35/h4-8,13-17H,2-3,9-12H2,1H3.
What are the key properties of 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine?
3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 501.55 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[3-[5-[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]phenyl]methyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 44552657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).