3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide

C23H20ClF2N5O3 — CID 151079095

About 3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide

3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 151079095) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 g/mol. Its IUPAC name is 3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
• PubChem CID: 151079095
• Molecular Formula: C23H20ClF2N5O3
• Molecular Weight: 487.89 g/mol
• Exact Mass: 487.12
• IUPAC Name: 3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide
• SMILES: N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1C=CC1CNc2cc(Cl)ccc2O1
• InChI: InChI=1S/C23H20ClF2N5O3/c24-15-2-4-20-19(7-15)29-11-17(34-20)3-1-14-10-28-6-5-18(14)22(33)30-12-21(32)31-13-23(25,26)8-16(31)9-27/h1-7,10,16-17,29H,8,11-13H2,(H,30,33)
• InChIKey: MJSWJXIBESJRQG-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.89
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide?

The IUPAC name of 3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide (CID 151079095) is 3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide.

What is the SMILES notation for 3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide?

The canonical SMILES for 3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide is N#CC1CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1C=CC1CNc2cc(Cl)ccc2O1.

What is the InChIKey of 3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide?

The InChIKey is MJSWJXIBESJRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c24-15-2-4-20-19(7-15)29-11-17(34-20)3-1-14-10-28-6-5-18(14)22(33)30-12-21(32)31-13-23(25,26)8-16(31)9-27/h1-7,10,16-17,29H,8,11-13H2,(H,30,33).

What are the key properties of 3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide?

3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 487.89 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethenyl]-N-[2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 151079095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).