2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide

C21H26FN5O2 — CID 25119425

IUPAC2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide
SMILESCN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCNCC1
InChIInChI=1S/C21H26FN5O2/c1-27(14-6-9-23-10-7-14)21(29)16-11-13(4-5-17(16)22)12-18-19-15(3-2-8-24-19)20(28)26-25-18/h4-5,11,14,23-24H,2-3,6-10,12H2,1H3,(H,26,28)
InChIKeyUWTRHMSVPAAJON-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.68
Rot. Bonds4

About 2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide

2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide (PubChem CID 25119425) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide
PubChem CID25119425
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide
SMILESCN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCNCC1
InChIInChI=1S/C21H26FN5O2/c1-27(14-6-9-23-10-7-14)21(29)16-11-13(4-5-17(16)22)12-18-19-15(3-2-8-24-19)20(28)26-25-18/h4-5,11,14,23-24H,2-3,6-10,12H2,1H3,(H,26,28)
InChIKeyUWTRHMSVPAAJON-UHFFFAOYSA-N
XLogP1.68
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide?
The IUPAC name of 2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide (CID 25119425) is 2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide?
The canonical SMILES for 2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide is CN(C(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F)C1CCNCC1.
What is the InChIKey of 2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide?
The InChIKey is UWTRHMSVPAAJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-27(14-6-9-23-10-7-14)21(29)16-11-13(4-5-17(16)22)12-18-19-15(3-2-8-24-19)20(28)26-25-18/h4-5,11,14,23-24H,2-3,6-10,12H2,1H3,(H,26,28).
What are the key properties of 2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide?
2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide has a molecular weight of 399.47 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 25119425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).