4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide

C₃₉H₃₉FN₈O₂ — CID 118154915

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

4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide (PubChem CID 118154915) has the molecular formula C₃₉H₃₉FN₈O₂ and a molecular weight of 670.79 g/mol. Its IUPAC name is 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide
• PubChem CID: 118154915
• Molecular Formula: C₃₉H₃₉FN₈O₂
• Molecular Weight: 670.79 g/mol
• Exact Mass: 670.32
• IUPAC Name: 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide
• SMILES: O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(F)c(-c2ccncn2)c1
• InChI: InChI=1S/C39H39FN8O2/c40-35-8-7-30(22-34(35)36-10-16-42-26-44-36)39(50)45-32-11-17-47(18-12-32)25-27-6-9-37(43-23-27)48-19-13-33(14-20-48)46-38(49)29-4-1-3-28(21-29)31-5-2-15-41-24-31/h1-10,15-16,21-24,26,32-33H,11-14,17-20,25H2,(H,45,50)(H,46,49)
• InChIKey: MLOGLRNGWFUGGX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 116.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.79
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide?

The IUPAC name of 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide (CID 118154915) is 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide.

What is the SMILES notation for 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide?

The canonical SMILES for 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide is O=C(NC1CCN(Cc2ccc(N3CCC(NC(=O)c4cccc(-c5cccnc5)c4)CC3)nc2)CC1)c1ccc(F)c(-c2ccncn2)c1.

What is the InChIKey of 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide?

The InChIKey is MLOGLRNGWFUGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39FN8O2/c40-35-8-7-30(22-34(35)36-10-16-42-26-44-36)39(50)45-32-11-17-47(18-12-32)25-27-6-9-37(43-23-27)48-19-13-33(14-20-48)46-38(49)29-4-1-3-28(21-29)31-5-2-15-41-24-31/h1-10,15-16,21-24,26,32-33H,11-14,17-20,25H2,(H,45,50)(H,46,49).

What are the key properties of 4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide?

4-fluoro-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide 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-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]-3-pyrimidin-4-ylbenzamide is sourced from PubChem (CID 118154915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118154915 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.