2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide

C39H39FN8O2 — CID 118154928

IUPAC2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5cccnn5)c4F)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C39H39FN8O2/c40-37-33(35-10-4-18-43-46-35)8-2-9-34(37)39(50)45-31-13-19-47(20-14-31)26-27-11-12-36(42-24-27)48-21-15-32(16-22-48)44-38(49)29-6-1-5-28(23-29)30-7-3-17-41-25-30/h1-12,17-18,23-25,31-32H,13-16,19-22,26H2,(H,44,49)(H,45,50)
InChIKeyYOUHJGXACUKOQZ-UHFFFAOYSA-N
MW670.79 g/mol
LogP5.53
Rot. Bonds9

About 2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide

2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide (PubChem CID 118154928) has the molecular formula C39H39FN8O2 and a molecular weight of 670.79 g/mol. Its IUPAC name is 2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
PubChem CID118154928
Molecular FormulaC39H39FN8O2
Molecular Weight670.79 g/mol
Exact Mass670.32
IUPAC Name2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5cccnn5)c4F)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1
InChIInChI=1S/C39H39FN8O2/c40-37-33(35-10-4-18-43-46-35)8-2-9-34(37)39(50)45-31-13-19-47(20-14-31)26-27-11-12-36(42-24-27)48-21-15-32(16-22-48)44-38(49)29-6-1-5-28(23-29)30-7-3-17-41-25-30/h1-12,17-18,23-25,31-32H,13-16,19-22,26H2,(H,44,49)(H,45,50)
InChIKeyYOUHJGXACUKOQZ-UHFFFAOYSA-N
XLogP5.53
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?
The IUPAC name of 2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide (CID 118154928) is 2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?
The canonical SMILES for 2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide is O=C(NC1CCN(c2ccc(CN3CCC(NC(=O)c4cccc(-c5cccnn5)c4F)CC3)cn2)CC1)c1cccc(-c2cccnc2)c1.
What is the InChIKey of 2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?
The InChIKey is YOUHJGXACUKOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN8O2/c40-37-33(35-10-4-18-43-46-35)8-2-9-34(37)39(50)45-31-13-19-47(20-14-31)26-27-11-12-36(42-24-27)48-21-15-32(16-22-48)44-38(49)29-6-1-5-28(23-29)30-7-3-17-41-25-30/h1-12,17-18,23-25,31-32H,13-16,19-22,26H2,(H,44,49)(H,45,50).
What are the key properties of 2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?
2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide has a molecular weight of 670.79 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 118154928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).