N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

C26H34FN7O — CID 20904083

IUPACN-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
SMILESO=C(CCc1nnc2ccc(N3CCCCC3)nn12)NCC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H34FN7O/c27-22-6-4-21(5-7-22)19-32-16-12-20(13-17-32)18-28-26(35)11-10-24-30-29-23-8-9-25(31-34(23)24)33-14-2-1-3-15-33/h4-9,20H,1-3,10-19H2,(H,28,35)
InChIKeyUJOPCOLXWBHYDU-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.21
Rot. Bonds8

About N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide (PubChem CID 20904083) has the molecular formula C26H34FN7O and a molecular weight of 479.60 g/mol. Its IUPAC name is N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
PubChem CID20904083
Molecular FormulaC26H34FN7O
Molecular Weight479.60 g/mol
Exact Mass479.28
IUPAC NameN-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
SMILESO=C(CCc1nnc2ccc(N3CCCCC3)nn12)NCC1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C26H34FN7O/c27-22-6-4-21(5-7-22)19-32-16-12-20(13-17-32)18-28-26(35)11-10-24-30-29-23-8-9-25(31-34(23)24)33-14-2-1-3-15-33/h4-9,20H,1-3,10-19H2,(H,28,35)
InChIKeyUJOPCOLXWBHYDU-UHFFFAOYSA-N
XLogP3.21
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The IUPAC name of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide (CID 20904083) is N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide.
What is the SMILES notation for N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The canonical SMILES for N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide is O=C(CCc1nnc2ccc(N3CCCCC3)nn12)NCC1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The InChIKey is UJOPCOLXWBHYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O/c27-22-6-4-21(5-7-22)19-32-16-12-20(13-17-32)18-28-26(35)11-10-24-30-29-23-8-9-25(31-34(23)24)33-14-2-1-3-15-33/h4-9,20H,1-3,10-19H2,(H,28,35).
What are the key properties of N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide has a molecular weight of 479.60 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide is sourced from PubChem (CID 20904083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).