6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one

C21H19ClF2N2O2 — CID 67400445

About 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one

6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one (PubChem CID 67400445) has the molecular formula C21H19ClF2N2O2 and a molecular weight of 404.84 g/mol. Its IUPAC name is 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
• PubChem CID: 67400445
• Molecular Formula: C21H19ClF2N2O2
• Molecular Weight: 404.84 g/mol
• Exact Mass: 404.11
• IUPAC Name: 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one
• SMILES: O=C1CC[C@H](C=C(c2ccc(C(F)F)c(Cl)c2)c2ccc(C3CC3)c(=O)[nH]2)N1
• InChI: InChI=1S/C21H19ClF2N2O2/c22-17-9-12(3-5-15(17)20(23)24)16(10-13-4-8-19(27)25-13)18-7-6-14(11-1-2-11)21(28)26-18/h3,5-7,9-11,13,20H,1-2,4,8H2,(H,25,27)(H,26,28)/t13-/m1/s1
• InChIKey: PMBYROWZHVXIMR-CYBMUJFWSA-N
• XLogP: 4.55
• TPSA: 61.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.84
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?

The IUPAC name of 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one (CID 67400445) is 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one.

What is the SMILES notation for 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?

The canonical SMILES for 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one is O=C1CC[C@H](C=C(c2ccc(C(F)F)c(Cl)c2)c2ccc(C3CC3)c(=O)[nH]2)N1.

What is the InChIKey of 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?

The InChIKey is PMBYROWZHVXIMR-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19ClF2N2O2/c22-17-9-12(3-5-15(17)20(23)24)16(10-13-4-8-19(27)25-13)18-7-6-14(11-1-2-11)21(28)26-18/h3,5-7,9-11,13,20H,1-2,4,8H2,(H,25,27)(H,26,28)/t13-/m1/s1.

What are the key properties of 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one?

6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one has a molecular weight of 404.84 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethenyl]-3-cyclopropyl-1H-pyridin-2-one is sourced from PubChem (CID 67400445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).