3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide

C26H26ClN5O5 — CID 24953715

About 3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide

3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide (PubChem CID 24953715) has the molecular formula C26H26ClN5O5 and a molecular weight of 523.98 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide
• PubChem CID: 24953715
• Molecular Formula: C26H26ClN5O5
• Molecular Weight: 523.98 g/mol
• Exact Mass: 523.16
• IUPAC Name: 3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide
• SMILES: Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)cc3Cl)cc(O[C@H]3CCN(C)C3=O)c2)cn1
• InChI: InChI=1S/C26H26ClN5O5/c1-15-13-29-23(14-28-15)30-24(33)17-9-18(12-19(10-17)37-22-7-8-32(4)26(22)35)36-21-6-5-16(11-20(21)27)25(34)31(2)3/h5-6,9-14,22H,7-8H2,1-4H3,(H,29,30,33)/t22-/m0/s1
• InChIKey: YEGSKBCIOQCDPH-QFIPXVFZSA-N
• XLogP: 3.79
• TPSA: 113.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.98
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide?

The IUPAC name of 3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide (CID 24953715) is 3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide.

What is the SMILES notation for 3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide?

The canonical SMILES for 3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide is Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)cc3Cl)cc(O[C@H]3CCN(C)C3=O)c2)cn1.

What is the InChIKey of 3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide?

The InChIKey is YEGSKBCIOQCDPH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26ClN5O5/c1-15-13-29-23(14-28-15)30-24(33)17-9-18(12-19(10-17)37-22-7-8-32(4)26(22)35)36-21-6-5-16(11-20(21)27)25(34)31(2)3/h5-6,9-14,22H,7-8H2,1-4H3,(H,29,30,33)/t22-/m0/s1.

What are the key properties of 3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide?

3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide has a molecular weight of 523.98 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide is sourced from PubChem (CID 24953715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).