(2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide

C30H28F6N7O7S- — CID 158722303

About (2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide

(2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide (PubChem CID 158722303) has the molecular formula C30H28F6N7O7S- and a molecular weight of 744.65 g/mol. Its IUPAC name is (2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide.

Molecular Properties

• Compound Name: (2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide
• PubChem CID: 158722303
• Molecular Formula: C30H28F6N7O7S-
• Molecular Weight: 744.65 g/mol
• Exact Mass: 744.17
• IUPAC Name: (2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide
• SMILES: NC(=O)CCc1cncc2ncc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@H](C(=O)O)C3)nc12.[NH-]Cc1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C22H21F3N6O6S.C8H7F3NO/c23-22(24,25)37-14-2-4-15(5-3-14)38(35,36)31-8-7-30(12-17(31)21(33)34)19-11-28-16-10-27-9-13(20(16)29-19)1-6-18(26)32;9-8(10,11)13-7-3-1-6(5-12)2-4-7/h2-5,9-11,17H,1,6-8,12H2,(H2,26,32)(H,33,34);1-4,12H,5H2/q;-1/t17-;/m1./s1
• InChIKey: IKBJOPDXPRMTKF-UNTBIKODSA-N
• XLogP: 4.44
• TPSA: 201.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.65
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide?

The IUPAC name of (2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide (CID 158722303) is (2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide.

What is the SMILES notation for (2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide?

The canonical SMILES for (2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide is NC(=O)CCc1cncc2ncc(N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)[C@@H](C(=O)O)C3)nc12.[NH-]Cc1ccc(OC(F)(F)F)cc1.

What is the InChIKey of (2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide?

The InChIKey is IKBJOPDXPRMTKF-UNTBIKODSA-N. The full InChI is InChI=1S/C22H21F3N6O6S.C8H7F3NO/c23-22(24,25)37-14-2-4-15(5-3-14)38(35,36)31-8-7-30(12-17(31)21(33)34)19-11-28-16-10-27-9-13(20(16)29-19)1-6-18(26)32;9-8(10,11)13-7-3-1-6(5-12)2-4-7/h2-5,9-11,17H,1,6-8,12H2,(H2,26,32)(H,33,34);1-4,12H,5H2/q;-1/t17-;/m1./s1.

What are the key properties of (2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide?

(2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide has a molecular weight of 744.65 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[8-(3-amino-3-oxopropyl)pyrido[3,4-b]pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;[4-(trifluoromethoxy)phenyl]methylazanide is sourced from PubChem (CID 158722303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).