(1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H33F3N6O6 — CID 169194418

About (1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169194418) has the molecular formula C27H33F3N6O6 and a molecular weight of 594.59 g/mol. Its IUPAC name is (1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 169194418
• Molecular Formula: C27H33F3N6O6
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.24
• IUPAC Name: (1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: COc1cccn2c(=O)cc(C(NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)C(N)=O)nc12
• InChI: InChI=1S/C27H33F3N6O6/c1-25(2,3)19(34-24(41)27(28,29)30)23(40)36-11-12-16(26(12,4)5)18(36)22(39)33-17(20(31)38)13-10-15(37)35-9-7-8-14(42-6)21(35)32-13/h7-10,12,16-19H,11H2,1-6H3,(H2,31,38)(H,33,39)(H,34,41)/t12-,16-,17?,18-,19+/m0/s1
• InChIKey: QABDOUJRIZYLNM-AZAATJJCSA-N
• XLogP: 0.92
• TPSA: 165.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169194418) is (1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is COc1cccn2c(=O)cc(C(NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C4(C)C)C(N)=O)nc12.

What is the InChIKey of (1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is QABDOUJRIZYLNM-AZAATJJCSA-N. The full InChI is InChI=1S/C27H33F3N6O6/c1-25(2,3)19(34-24(41)27(28,29)30)23(40)36-11-12-16(26(12,4)5)18(36)22(39)33-17(20(31)38)13-10-15(37)35-9-7-8-14(42-6)21(35)32-13/h7-10,12,16-19H,11H2,1-6H3,(H2,31,38)(H,33,39)(H,34,41)/t12-,16-,17?,18-,19+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 594.59 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169194418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).