4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide

C29H28ClF2N3O5 — CID 169491229

About 4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169491229) has the molecular formula C29H28ClF2N3O5 and a molecular weight of 572.01 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
• PubChem CID: 169491229
• Molecular Formula: C29H28ClF2N3O5
• Molecular Weight: 572.01 g/mol
• Exact Mass: 571.17
• IUPAC Name: 4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide
• SMILES: COc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC(O)C4CC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
• InChI: InChI=1S/C29H28ClF2N3O5/c1-15-9-10-34(14-23(36)16-3-4-16)29(39)26(15)35-13-20(24-21(31)11-19(40-2)12-22(24)32)25(28(35)38)33-27(37)17-5-7-18(30)8-6-17/h5-12,16,20,23,25,36H,3-4,13-14H2,1-2H3,(H,33,37)/t20-,23?,25-/m0/s1
• InChIKey: JFTDILFGDBTRRH-XTBBCBASSA-N
• XLogP: 3.80
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.01
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide (CID 169491229) is 4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3c(C)ccn(CC(O)C4CC4)c3=O)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.

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

The InChIKey is JFTDILFGDBTRRH-XTBBCBASSA-N. The full InChI is InChI=1S/C29H28ClF2N3O5/c1-15-9-10-34(14-23(36)16-3-4-16)29(39)26(15)35-13-20(24-21(31)11-19(40-2)12-22(24)32)25(28(35)38)33-27(37)17-5-7-18(30)8-6-17/h5-12,16,20,23,25,36H,3-4,13-14H2,1-2H3,(H,33,37)/t20-,23?,25-/m0/s1.

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

4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 572.01 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(3S,4R)-1-[1-(2-cyclopropyl-2-hydroxyethyl)-4-methyl-2-oxo-3-pyridinyl]-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169491229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).