(2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide

C29H33N7O4S — CID 172736273

About (2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide

(2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide (PubChem CID 172736273) has the molecular formula C29H33N7O4S and a molecular weight of 575.70 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide.

Molecular Properties

• Compound Name: (2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide
• PubChem CID: 172736273
• Molecular Formula: C29H33N7O4S
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.23
• IUPAC Name: (2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide
• SMILES: CC(C)(C=O)[C@@H](C(N)=O)N1CCN(c2ccc(Nc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2)CC1
• InChI: InChI=1S/C29H33N7O4S/c1-29(2,19-37)26(27(30)38)35-17-15-34(16-18-35)22-11-9-21(10-12-22)31-28-32-25-6-4-5-24(36(25)33-28)20-7-13-23(14-8-20)41(3,39)40/h4-14,19,26H,15-18H2,1-3H3,(H2,30,38)(H,31,33)/t26-/m1/s1
• InChIKey: IMEYSOJEPOYAQM-AREMUKBSSA-N
• XLogP: 2.74
• TPSA: 143.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide?

The IUPAC name of (2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide (CID 172736273) is (2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide.

What is the SMILES notation for (2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide?

The canonical SMILES for (2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide is CC(C)(C=O)[C@@H](C(N)=O)N1CCN(c2ccc(Nc3nc4cccc(-c5ccc(S(C)(=O)=O)cc5)n4n3)cc2)CC1.

What is the InChIKey of (2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide?

The InChIKey is IMEYSOJEPOYAQM-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33N7O4S/c1-29(2,19-37)26(27(30)38)35-17-15-34(16-18-35)22-11-9-21(10-12-22)31-28-32-25-6-4-5-24(36(25)33-28)20-7-13-23(14-8-20)41(3,39)40/h4-14,19,26H,15-18H2,1-3H3,(H2,30,38)(H,31,33)/t26-/m1/s1.

What are the key properties of (2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide?

(2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide has a molecular weight of 575.70 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3,3-dimethyl-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]-4-oxobutanamide is sourced from PubChem (CID 172736273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).