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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide

C36H33ClF3N9O5 — CID 172629443

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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (PubChem CID 172629443) has the molecular formula C36H33ClF3N9O5 and a molecular weight of 764.17 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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
• PubChem CID: 172629443
• Molecular Formula: C36H33ClF3N9O5
• Molecular Weight: 764.17 g/mol
• Exact Mass: 763.22
• 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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nc(-c3ccnc(OC)c3)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C36H33ClF3N9O5/c1-4-24-31(47-11-12-48(26-8-7-25(26)47)35(53)30-32(51)18(2)43-17-44-30)33(52)29-34(42-15-23(46-29)19-9-10-41-28(13-19)54-3)49(24)16-27(50)45-22-6-5-20(14-21(22)37)36(38,39)40/h5-6,9-10,13-15,17,25-26,51H,4,7-8,11-12,16H2,1-3H3,(H,45,50)/t25-,26-/m0/s1
• InChIKey: YPPBRCBNNCTCHJ-UIOOFZCWSA-N
• XLogP: 5.03
• TPSA: 168.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.17
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide (CID 172629443) 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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]32)c(=O)c2nc(-c3ccnc(OC)c3)cnc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.

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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide?

The InChIKey is YPPBRCBNNCTCHJ-UIOOFZCWSA-N. The full InChI is InChI=1S/C36H33ClF3N9O5/c1-4-24-31(47-11-12-48(26-8-7-25(26)47)35(53)30-32(51)18(2)43-17-44-30)33(52)29-34(42-15-23(46-29)19-9-10-41-28(13-19)54-3)49(24)16-27(50)45-22-6-5-20(14-21(22)37)36(38,39)40/h5-6,9-10,13-15,17,25-26,51H,4,7-8,11-12,16H2,1-3H3,(H,45,50)/t25-,26-/m0/s1.

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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide has a molecular weight of 764.17 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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]-2-(2-methoxy-4-pyridinyl)-8-oxopyrido[2,3-b]pyrazin-5-yl]acetamide is sourced from PubChem (CID 172629443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).