(7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide

C32H30ClF3N8O4 — CID 178031815

About (7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide

(7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide (PubChem CID 178031815) has the molecular formula C32H30ClF3N8O4 and a molecular weight of 683.09 g/mol. Its IUPAC name is (7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide.

Molecular Properties

• Compound Name: (7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide
• PubChem CID: 178031815
• Molecular Formula: C32H30ClF3N8O4
• Molecular Weight: 683.09 g/mol
• Exact Mass: 682.20
• IUPAC Name: (7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide
• SMILES: Cc1cnc2c(n1)c(=O)c(N1CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]31)c1n2[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)C[C@H]1C
• InChI: InChI=1S/C32H30ClF3N8O4/c1-14-10-22(30(47)41-19-5-4-17(11-18(19)33)32(34,35)36)44-25(14)26(28(46)23-29(44)37-12-15(2)40-23)42-8-9-43(21-7-6-20(21)42)31(48)24-27(45)16(3)38-13-39-24/h4-5,11-14,20-22,45H,6-10H2,1-3H3,(H,41,47)/t14-,20+,21+,22+/m1/s1
• InChIKey: HBAPXCNFDTZVET-BNQVVEKUSA-N
• XLogP: 4.76
• TPSA: 146.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.09
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide?

The IUPAC name of (7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide (CID 178031815) is (7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide.

What is the SMILES notation for (7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide?

The canonical SMILES for (7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide is Cc1cnc2c(n1)c(=O)c(N1CCN(C(=O)c3ncnc(C)c3O)[C@H]3CC[C@@H]31)c1n2[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2Cl)C[C@H]1C.

What is the InChIKey of (7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide?

The InChIKey is HBAPXCNFDTZVET-BNQVVEKUSA-N. The full InChI is InChI=1S/C32H30ClF3N8O4/c1-14-10-22(30(47)41-19-5-4-17(11-18(19)33)32(34,35)36)44-25(14)26(28(46)23-29(44)37-12-15(2)40-23)42-8-9-43(21-7-6-20(21)42)31(48)24-27(45)16(3)38-13-39-24/h4-5,11-14,20-22,45H,6-10H2,1-3H3,(H,41,47)/t14-,20+,21+,22+/m1/s1.

What are the key properties of (7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide?

(7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide has a molecular weight of 683.09 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-[(1S,6S)-5-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-3,7-dimethyl-5-oxo-8,9-dihydro-7H-pyrazino[2,3-e]indolizine-9-carboxamide is sourced from PubChem (CID 178031815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).