3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

C23H23F2N5O — CID 46053951

About 3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (PubChem CID 46053951) has the molecular formula C23H23F2N5O and a molecular weight of 423.47 g/mol. Its IUPAC name is 3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
• PubChem CID: 46053951
• Molecular Formula: C23H23F2N5O
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.19
• IUPAC Name: 3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1ccc(N2CCCN(Cc3ccncc3)CC2)nc1)c1cc(F)cc(F)c1
• InChI: InChI=1S/C23H23F2N5O/c24-19-12-18(13-20(25)14-19)23(31)28-21-2-3-22(27-15-21)30-9-1-8-29(10-11-30)16-17-4-6-26-7-5-17/h2-7,12-15H,1,8-11,16H2,(H,28,31)
• InChIKey: QAGIVYQVHBQAEV-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?

The IUPAC name of 3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (CID 46053951) is 3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for 3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?

The canonical SMILES for 3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is O=C(Nc1ccc(N2CCCN(Cc3ccncc3)CC2)nc1)c1cc(F)cc(F)c1.

What is the InChIKey of 3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?

The InChIKey is QAGIVYQVHBQAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O/c24-19-12-18(13-20(25)14-19)23(31)28-21-2-3-22(27-15-21)30-9-1-8-29(10-11-30)16-17-4-6-26-7-5-17/h2-7,12-15H,1,8-11,16H2,(H,28,31).

What are the key properties of 3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?

3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide has a molecular weight of 423.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 46053951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).