4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

C29H29F4N5O4 — CID 169319294

About 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319294) has the molecular formula C29H29F4N5O4 and a molecular weight of 587.57 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169319294
• Molecular Formula: C29H29F4N5O4
• Molecular Weight: 587.57 g/mol
• Exact Mass: 587.22
• IUPAC Name: 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3cccc(N4CCN(C)CC4)n3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1
• InChI: InChI=1S/C29H29F4N5O4/c1-36-10-12-37(13-11-36)23-4-3-5-24(34-23)38-16-20(25-21(30)14-19(41-2)15-22(25)31)26(28(38)40)35-27(39)17-6-8-18(9-7-17)42-29(32)33/h3-9,14-15,20,26,29H,10-13,16H2,1-2H3,(H,35,39)/t20-,26-/m0/s1
• InChIKey: SNRFAEFYYDFWKV-FNZWTVRRSA-N
• XLogP: 3.65
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The IUPAC name of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319294) is 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3cccc(N4CCN(C)CC4)n3)C(=O)[C@H]2NC(=O)c2ccc(OC(F)F)cc2)c(F)c1.

What is the InChIKey of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

The InChIKey is SNRFAEFYYDFWKV-FNZWTVRRSA-N. The full InChI is InChI=1S/C29H29F4N5O4/c1-36-10-12-37(13-11-36)23-4-3-5-24(34-23)38-16-20(25-21(30)14-19(41-2)15-22(25)31)26(28(38)40)35-27(39)17-6-8-18(9-7-17)42-29(32)33/h3-9,14-15,20,26,29H,10-13,16H2,1-2H3,(H,35,39)/t20-,26-/m0/s1.

What are the key properties of 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?

4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 587.57 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethoxy)-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).