4-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 118154932

IUPAC4-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(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(F)c(-c2cccnn2)c1
InChIInChI=1S/C39H39FN8O2/c40-35-10-9-30(23-34(35)36-7-3-17-43-46-36)39(50)44-32-12-18-47(19-13-32)26-27-8-11-37(42-24-27)48-20-14-33(15-21-48)45-38(49)29-5-1-4-28(22-29)31-6-2-16-41-25-31/h1-11,16-17,22-25,32-33H,12-15,18-21,26H2,(H,44,50)(H,45,49)
InChIKeyHMDIDWVHMHSLQQ-UHFFFAOYSA-N
MW670.79 g/mol
LogP5.53
Rot. Bonds9

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

4-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 118154932) has the molecular formula C39H39FN8O2 and a molecular weight of 670.79 g/mol. Its IUPAC name is 4-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 Name4-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 CID118154932
Molecular FormulaC39H39FN8O2
Molecular Weight670.79 g/mol
Exact Mass670.32
IUPAC Name4-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(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(F)c(-c2cccnn2)c1
InChIInChI=1S/C39H39FN8O2/c40-35-10-9-30(23-34(35)36-7-3-17-43-46-36)39(50)44-32-12-18-47(19-13-32)26-27-8-11-37(42-24-27)48-20-14-33(15-21-48)45-38(49)29-5-1-4-28(22-29)31-6-2-16-41-25-31/h1-11,16-17,22-25,32-33H,12-15,18-21,26H2,(H,44,50)(H,45,49)
InChIKeyHMDIDWVHMHSLQQ-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

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Frequently Asked Questions

What is the IUPAC name of 4-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 4-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 118154932) is 4-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 4-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 4-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(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(F)c(-c2cccnn2)c1.
What is the InChIKey of 4-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 HMDIDWVHMHSLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN8O2/c40-35-10-9-30(23-34(35)36-7-3-17-43-46-36)39(50)44-32-12-18-47(19-13-32)26-27-8-11-37(42-24-27)48-20-14-33(15-21-48)45-38(49)29-5-1-4-28(22-29)31-6-2-16-41-25-31/h1-11,16-17,22-25,32-33H,12-15,18-21,26H2,(H,44,50)(H,45,49).
What are the key properties of 4-fluoro-3-pyridazin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide?
4-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 4-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 118154932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).