[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone

C23H22F3N7O3 — CID 66677442

About [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 66677442) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

• Compound Name: [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
• PubChem CID: 66677442
• Molecular Formula: C23H22F3N7O3
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.17
• IUPAC Name: [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
• SMILES: COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnccn5)C4)c3C2)cc1C(F)(F)F
• InChI: InChI=1S/C23H22F3N7O3/c1-35-21-17(23(24,25)26)8-14(9-29-21)32-7-3-18-16(12-32)20(31-13-30-18)36-15-2-6-33(11-15)22(34)19-10-27-4-5-28-19/h4-5,8-10,13,15H,2-3,6-7,11-12H2,1H3/t15-/m0/s1
• InChIKey: NRKXAOQXZJYBSM-HNNXBMFYSA-N
• XLogP: 2.55
• TPSA: 106.46 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?

The IUPAC name of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone (CID 66677442) is [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone.

What is the SMILES notation for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?

The canonical SMILES for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cnccn5)C4)c3C2)cc1C(F)(F)F.

What is the InChIKey of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?

The InChIKey is NRKXAOQXZJYBSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c1-35-21-17(23(24,25)26)8-14(9-29-21)32-7-3-18-16(12-32)20(31-13-30-18)36-15-2-6-33(11-15)22(34)19-10-27-4-5-28-19/h4-5,8-10,13,15H,2-3,6-7,11-12H2,1H3/t15-/m0/s1.

What are the key properties of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone?

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 501.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 66677442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).