N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide

C31H32ClF3N10O3 — CID 175680378

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 175680378) has the molecular formula C31H32ClF3N10O3 and a molecular weight of 688.13 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide
• PubChem CID: 175680378
• Molecular Formula: C31H32ClF3N10O3
• Molecular Weight: 688.13 g/mol
• Exact Mass: 687.25
• IUPAC Name: N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide
• SMILES: [H]/N=c1/c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(CC)n(CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c2ncc(NC([2H])([2H])[2H])nc12
• InChI: InChI=1S/C31H32ClF3N10O3/c1-4-19-27(43-9-10-44(21-8-7-20(21)43)30(48)26-28(47)15(2)39-14-40-26)24(36)25-29(38-12-22(37-3)42-25)45(19)13-23(46)41-18-6-5-16(11-17(18)32)31(33,34)35/h5-6,11-12,14,20-21,36,47H,4,7-10,13H2,1-3H3,(H,37,42)(H,41,46)/b36-24+/t20-,21-/m0/s1/i3D3
• InChIKey: PLKDGLUMGNUECR-RJEJBUQTSA-N
• XLogP: 4.12
• TPSA: 165.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.13
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide?

The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide (CID 175680378) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide.

What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide?

The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide is [H]/N=c1/c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(CC)n(CC(=O)Nc2ccc(C(F)(F)F)cc2Cl)c2ncc(NC([2H])([2H])[2H])nc12.

What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide?

The InChIKey is PLKDGLUMGNUECR-RJEJBUQTSA-N. The full InChI is InChI=1S/C31H32ClF3N10O3/c1-4-19-27(43-9-10-44(21-8-7-20(21)43)30(48)26-28(47)15(2)39-14-40-26)24(36)25-29(38-12-22(37-3)42-25)45(19)13-23(46)41-18-6-5-16(11-17(18)32)31(33,34)35/h5-6,11-12,14,20-21,36,47H,4,7-10,13H2,1-3H3,(H,37,42)(H,41,46)/b36-24+/t20-,21-/m0/s1/i3D3.

What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide?

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 688.13 g/mol, XLogP of 4.12, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[6-ethyl-7-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-8-imino-2-(trideuteriomethylamino)pyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 175680378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).