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

C29H30ClF2N5O4 — CID 169319259

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319259) has the molecular formula C29H30ClF2N5O4 and a molecular weight of 586.04 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-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-[4-methoxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169319259
• Molecular Formula: C29H30ClF2N5O4
• Molecular Weight: 586.04 g/mol
• Exact Mass: 585.20
• IUPAC Name: 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(N2CCN(C)CC2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(Cl)cc3)C2=O)c1
• InChI: InChI=1S/C29H30ClF2N5O4/c1-35-8-10-36(11-9-35)24-14-20(41-3)15-25(33-24)37-16-21(26-22(31)12-19(40-2)13-23(26)32)27(29(37)39)34-28(38)17-4-6-18(30)7-5-17/h4-7,12-15,21,27H,8-11,16H2,1-3H3,(H,34,38)/t21-,27-/m0/s1
• InChIKey: RTVAKGDZWTWYKO-IDISGSTGSA-N
• XLogP: 3.71
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.04
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-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-[4-methoxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319259) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-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-[4-methoxy-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-[4-methoxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(N2CCN(C)CC2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(Cl)cc3)C2=O)c1.

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

The InChIKey is RTVAKGDZWTWYKO-IDISGSTGSA-N. The full InChI is InChI=1S/C29H30ClF2N5O4/c1-35-8-10-36(11-9-35)24-14-20(41-3)15-25(33-24)37-16-21(26-22(31)12-19(40-2)13-23(26)32)27(29(37)39)34-28(38)17-4-6-18(30)7-5-17/h4-7,12-15,21,27H,8-11,16H2,1-3H3,(H,34,38)/t21-,27-/m0/s1.

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 586.04 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).