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

IUPAC3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide
SMILESCc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)cc3Cl)cc(O[C@H]3CCN(C)C3=O)c2)cn1
InChIInChI=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
InChIKeyYEGSKBCIOQCDPH-QFIPXVFZSA-N
MW523.98 g/mol
LogP3.79
Rot. Bonds7

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 Name3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide
PubChem CID24953715
Molecular FormulaC26H26ClN5O5
Molecular Weight523.98 g/mol
Exact Mass523.16
IUPAC Name3-chloro-N,N-dimethyl-4-[3-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]oxy-5-[(5-methylpyrazin-2-yl)carbamoyl]phenoxy]benzamide
SMILESCc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N(C)C)cc3Cl)cc(O[C@H]3CCN(C)C3=O)c2)cn1
InChIInChI=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
InChIKeyYEGSKBCIOQCDPH-QFIPXVFZSA-N
XLogP3.79
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.98
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).