(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid

C26H34ClF3N4O6S — CID 68938834

IUPAC(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC[C@@H](N(C)C3CC3)CC2)c(C)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33ClN4O4S.C2HF3O2/c1-16-14-22(17(2)13-20(16)25)34(32,33)29-12-9-26-24(31)21(29)15-23(30)28-10-4-5-18(8-11-28)27(3)19-6-7-19;3-2(4,5)1(6)7/h9,12-14,18-19,21H,4-8,10-11,15H2,1-3H3,(H,26,31);(H,6,7)/t18-,21-;/m1./s1
InChIKeyUOYDAKDZCXRMBD-IUFJOMBNSA-N
MW623.09 g/mol
LogP3.42
Rot. Bonds6

About (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid

(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 68938834) has the molecular formula C26H34ClF3N4O6S and a molecular weight of 623.09 g/mol. Its IUPAC name is (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid
PubChem CID68938834
Molecular FormulaC26H34ClF3N4O6S
Molecular Weight623.09 g/mol
Exact Mass622.18
IUPAC Name(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC[C@@H](N(C)C3CC3)CC2)c(C)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C24H33ClN4O4S.C2HF3O2/c1-16-14-22(17(2)13-20(16)25)34(32,33)29-12-9-26-24(31)21(29)15-23(30)28-10-4-5-18(8-11-28)27(3)19-6-7-19;3-2(4,5)1(6)7/h9,12-14,18-19,21H,4-8,10-11,15H2,1-3H3,(H,26,31);(H,6,7)/t18-,21-;/m1./s1
InChIKeyUOYDAKDZCXRMBD-IUFJOMBNSA-N
XLogP3.42
TPSA127.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.09
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid (CID 68938834) is (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid is Cc1cc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC[C@@H](N(C)C3CC3)CC2)c(C)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is UOYDAKDZCXRMBD-IUFJOMBNSA-N. The full InChI is InChI=1S/C24H33ClN4O4S.C2HF3O2/c1-16-14-22(17(2)13-20(16)25)34(32,33)29-12-9-26-24(31)21(29)15-23(30)28-10-4-5-18(8-11-28)27(3)19-6-7-19;3-2(4,5)1(6)7/h9,12-14,18-19,21H,4-8,10-11,15H2,1-3H3,(H,26,31);(H,6,7)/t18-,21-;/m1./s1.
What are the key properties of (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid?
(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 623.09 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-3-[2-[(4R)-4-[cyclopropyl(methyl)amino]azepan-1-yl]-2-oxoethyl]-1,3-dihydropyrazin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68938834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).