8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide

C21H22FN7O5 — CID 142564987

About 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide

8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide (PubChem CID 142564987) has the molecular formula C21H22FN7O5 and a molecular weight of 471.45 g/mol. Its IUPAC name is 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide.

Molecular Properties

• Compound Name: 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
• PubChem CID: 142564987
• Molecular Formula: C21H22FN7O5
• Molecular Weight: 471.45 g/mol
• Exact Mass: 471.17
• IUPAC Name: 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide
• SMILES: CNC(=O)c1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN([C@@H](C)COC)C3=O
• InChI: InChI=1S/C21H22FN7O5/c1-11(10-34-3)27-8-13-18(21(27)33)28(9-16(30)25-15-5-4-12(22)7-24-15)17-6-14(19(31)23-2)26-29(17)20(13)32/h4-7,11H,8-10H2,1-3H3,(H,23,31)(H,24,25,30)/t11-/m0/s1
• InChIKey: REBZZJHDQRMGPV-NSHDSACASA-N
• XLogP: 0.02
• TPSA: 139.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.45
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide?

The IUPAC name of 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide (CID 142564987) is 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide.

What is the SMILES notation for 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide?

The canonical SMILES for 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide is CNC(=O)c1cc2n(CC(=O)Nc3ccc(F)cn3)c3c(c(=O)n2n1)CN([C@@H](C)COC)C3=O.

What is the InChIKey of 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide?

The InChIKey is REBZZJHDQRMGPV-NSHDSACASA-N. The full InChI is InChI=1S/C21H22FN7O5/c1-11(10-34-3)27-8-13-18(21(27)33)28(9-16(30)25-15-5-4-12(22)7-24-15)17-6-14(19(31)23-2)26-29(17)20(13)32/h4-7,11H,8-10H2,1-3H3,(H,23,31)(H,24,25,30)/t11-/m0/s1.

What are the key properties of 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide?

8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide has a molecular weight of 471.45 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-5-[(2S)-1-methoxypropan-2-yl]-N-methyl-2,6-dioxo-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-11-carboxamide is sourced from PubChem (CID 142564987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).