4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide

C31H33ClF2N4O4 — CID 169319256

About 4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319256) has the molecular formula C31H33ClF2N4O4 and a molecular weight of 599.08 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169319256
• Molecular Formula: C31H33ClF2N4O4
• Molecular Weight: 599.08 g/mol
• Exact Mass: 598.22
• IUPAC Name: 4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(C2CCN(C)CC2)nc(N2C(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H](c3c(F)cc(OC)cc3F)[C@H]2C)c1
• InChI: InChI=1S/C31H33ClF2N4O4/c1-17-27(28-23(33)13-21(41-3)14-24(28)34)29(36-30(39)19-5-7-20(32)8-6-19)31(40)38(17)26-16-22(42-4)15-25(35-26)18-9-11-37(2)12-10-18/h5-8,13-18,27,29H,9-12H2,1-4H3,(H,36,39)/t17-,27+,29+/m1/s1
• InChIKey: HGJVMGHYXVGSTH-RXWQXRMOSA-N
• XLogP: 5.16
• TPSA: 84.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.08
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide (CID 169319256) is 4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide is COc1cc(C2CCN(C)CC2)nc(N2C(=O)[C@@H](NC(=O)c3ccc(Cl)cc3)[C@H](c3c(F)cc(OC)cc3F)[C@H]2C)c1.

What is the InChIKey of 4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide?

The InChIKey is HGJVMGHYXVGSTH-RXWQXRMOSA-N. The full InChI is InChI=1S/C31H33ClF2N4O4/c1-17-27(28-23(33)13-21(41-3)14-24(28)34)29(36-30(39)19-5-7-20(32)8-6-19)31(40)38(17)26-16-22(42-4)15-25(35-26)18-9-11-37(2)12-10-18/h5-8,13-18,27,29H,9-12H2,1-4H3,(H,36,39)/t17-,27+,29+/m1/s1.

What are the key properties of 4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide?

4-chloro-N-[(3S,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 599.08 g/mol, XLogP of 5.16, 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,4S,5R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-(1-methylpiperidin-4-yl)-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).