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

C29H28ClF4N5O3 — CID 169319176

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319176) has the molecular formula C29H28ClF4N5O3 and a molecular weight of 606.02 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169319176
• Molecular Formula: C29H28ClF4N5O3
• Molecular Weight: 606.02 g/mol
• Exact Mass: 605.18
• IUPAC Name: 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3nc(N4CCN(C)CC4)ccc3C(F)F)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C29H28ClF4N5O3/c1-37-9-11-38(12-10-37)23-8-7-19(26(33)34)27(35-23)39-15-20(24-21(31)13-18(42-2)14-22(24)32)25(29(39)41)36-28(40)16-3-5-17(30)6-4-16/h3-8,13-14,20,25-26H,9-12,15H2,1-2H3,(H,36,40)/t20-,25-/m0/s1
• InChIKey: YRCLBIWRLVXZAK-CPJSRVTESA-N
• XLogP: 4.64
• TPSA: 78.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.02
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319176) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nc(N4CCN(C)CC4)ccc3C(F)F)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.

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

The InChIKey is YRCLBIWRLVXZAK-CPJSRVTESA-N. The full InChI is InChI=1S/C29H28ClF4N5O3/c1-37-9-11-38(12-10-37)23-8-7-19(26(33)34)27(35-23)39-15-20(24-21(31)13-18(42-2)14-22(24)32)25(29(39)41)36-28(40)16-3-5-17(30)6-4-16/h3-8,13-14,20,25-26H,9-12,15H2,1-2H3,(H,36,40)/t20-,25-/m0/s1.

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 606.02 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[3-(difluoromethyl)-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).