N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

C21H15F2N9O — CID 59233131

IUPACN-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cn2nc(C(F)(F)c3nnc4ccc(-c5cncnc5)cn34)ccc2n1)C1CC1
InChIInChI=1S/C21H15F2N9O/c22-21(23,15-4-6-17-26-16(10-32(17)30-15)27-19(33)12-1-2-12)20-29-28-18-5-3-13(9-31(18)20)14-7-24-11-25-8-14/h3-12H,1-2H2,(H,27,33)
InChIKeyNCXKHJVCIXQDQS-UHFFFAOYSA-N
MW447.41 g/mol
LogP2.72
Rot. Bonds5

About N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide

N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (PubChem CID 59233131) has the molecular formula C21H15F2N9O and a molecular weight of 447.41 g/mol. Its IUPAC name is N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
PubChem CID59233131
Molecular FormulaC21H15F2N9O
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC NameN-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1cn2nc(C(F)(F)c3nnc4ccc(-c5cncnc5)cn34)ccc2n1)C1CC1
InChIInChI=1S/C21H15F2N9O/c22-21(23,15-4-6-17-26-16(10-32(17)30-15)27-19(33)12-1-2-12)20-29-28-18-5-3-13(9-31(18)20)14-7-24-11-25-8-14/h3-12H,1-2H2,(H,27,33)
InChIKeyNCXKHJVCIXQDQS-UHFFFAOYSA-N
XLogP2.72
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide (CID 59233131) is N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is O=C(Nc1cn2nc(C(F)(F)c3nnc4ccc(-c5cncnc5)cn34)ccc2n1)C1CC1.
What is the InChIKey of N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
The InChIKey is NCXKHJVCIXQDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N9O/c22-21(23,15-4-6-17-26-16(10-32(17)30-15)27-19(33)12-1-2-12)20-29-28-18-5-3-13(9-31(18)20)14-7-24-11-25-8-14/h3-12H,1-2H2,(H,27,33).
What are the key properties of N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide?
N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide has a molecular weight of 447.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[difluoro-(6-pyrimidin-5-yl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 59233131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).