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

C29H30F3N3O6 — CID 170367818

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(1-fluoroethoxy)benzamide (PubChem CID 170367818) has the molecular formula C29H30F3N3O6 and a molecular weight of 573.57 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(1-fluoroethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(1-fluoroethoxy)benzamide
• PubChem CID: 170367818
• Molecular Formula: C29H30F3N3O6
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.21
• IUPAC Name: N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(1-fluoroethoxy)benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3cccn(CC(C)OC)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(C)F)cc2)c(F)c1
• InChI: InChI=1S/C29H30F3N3O6/c1-16(39-3)14-34-11-5-6-24(28(34)37)35-15-21(25-22(31)12-20(40-4)13-23(25)32)26(29(35)38)33-27(36)18-7-9-19(10-8-18)41-17(2)30/h5-13,16-17,21,26H,14-15H2,1-4H3,(H,33,36)/t16?,17?,21-,26-/m0/s1
• InChIKey: VUHMNBLYEGOWAQ-DHEZOPLHSA-N
• XLogP: 3.79
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(1-fluoroethoxy)benzamide (CID 170367818) is N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(1-fluoroethoxy)benzamide.

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

The canonical SMILES for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(1-fluoroethoxy)benzamide is COc1cc(F)c([C@@H]2CN(c3cccn(CC(C)OC)c3=O)C(=O)[C@H]2NC(=O)c2ccc(OC(C)F)cc2)c(F)c1.

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

The InChIKey is VUHMNBLYEGOWAQ-DHEZOPLHSA-N. The full InChI is InChI=1S/C29H30F3N3O6/c1-16(39-3)14-34-11-5-6-24(28(34)37)35-15-21(25-22(31)12-20(40-4)13-23(25)32)26(29(35)38)33-27(36)18-7-9-19(10-8-18)41-17(2)30/h5-13,16-17,21,26H,14-15H2,1-4H3,(H,33,36)/t16?,17?,21-,26-/m0/s1.

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

N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(1-fluoroethoxy)benzamide has a molecular weight of 573.57 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[1-(2-methoxypropyl)-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(1-fluoroethoxy)benzamide is sourced from PubChem (CID 170367818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).