4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide

C27H26ClF2N3O4 — CID 169319472

About 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide (PubChem CID 169319472) has the molecular formula C27H26ClF2N3O4 and a molecular weight of 529.97 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide
• PubChem CID: 169319472
• Molecular Formula: C27H26ClF2N3O4
• Molecular Weight: 529.97 g/mol
• Exact Mass: 529.16
• IUPAC Name: 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N(c3ncccc3OC(C)C)[C@H]2C)c(F)c1
• InChI: InChI=1S/C27H26ClF2N3O4/c1-14(2)37-21-6-5-11-31-25(21)33-15(3)22(23-19(29)12-18(36-4)13-20(23)30)24(27(33)35)32-26(34)16-7-9-17(28)10-8-16/h5-15,22,24H,1-4H3,(H,32,34)/t15-,22-,24-/m0/s1
• InChIKey: REVCDIUBYLNTCI-PPYUERFYSA-N
• XLogP: 5.13
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.97
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide (CID 169319472) is 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide is COc1cc(F)c([C@H]2[C@H](NC(=O)c3ccc(Cl)cc3)C(=O)N(c3ncccc3OC(C)C)[C@H]2C)c(F)c1.

What is the InChIKey of 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide?

The InChIKey is REVCDIUBYLNTCI-PPYUERFYSA-N. The full InChI is InChI=1S/C27H26ClF2N3O4/c1-14(2)37-21-6-5-11-31-25(21)33-15(3)22(23-19(29)12-18(36-4)13-20(23)30)24(27(33)35)32-26(34)16-7-9-17(28)10-8-16/h5-15,22,24H,1-4H3,(H,32,34)/t15-,22-,24-/m0/s1.

What are the key properties of 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide?

4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide has a molecular weight of 529.97 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3S,4S,5S)-4-(2,6-difluoro-4-methoxyphenyl)-5-methyl-2-oxo-1-(3-propan-2-yloxy-2-pyridinyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).