MRZXJALNVFXSJF-SIKLNZKXSA-N

C₃₁H₂₄F₆N₆O₅ — CID 146614470

About MRZXJALNVFXSJF-SIKLNZKXSA-N

MRZXJALNVFXSJF-SIKLNZKXSA-N (PubChem CID 146614470) has the molecular formula C₃₁H₂₄F₆N₆O₅ and a molecular weight of 674.56 g/mol. Its IUPAC name is (2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: MRZXJALNVFXSJF-SIKLNZKXSA-N
• PubChem CID: 146614470
• Molecular Formula: C₃₁H₂₄F₆N₆O₅
• Molecular Weight: 674.56 g/mol
• Exact Mass: 674.17
• IUPAC Name: (2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
• SMILES: CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1F)C(F)(F)F
• InChI: InChI=1S/C31H24F6N6O5/c1-3-22(31(35,36)37)40-18-12-17(32)23(25(34)24(18)33)27(44)41-19(29(46)47)11-14-6-7-20(26-15(14)5-4-9-39-26)43-28(45)16-8-10-38-13-21(16)42(2)30(43)48/h4-10,12-13,19,22,40H,3,11H2,1-2H3,(H,41,44)(H,46,47)/t19-,22+/m0/s1
• InChIKey: MRZXJALNVFXSJF-SIKLNZKXSA-N
• XLogP: 4.23
• TPSA: 148.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of MRZXJALNVFXSJF-SIKLNZKXSA-N?

The IUPAC name of MRZXJALNVFXSJF-SIKLNZKXSA-N (CID 146614470) is (2S)-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2,3,6-trifluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for MRZXJALNVFXSJF-SIKLNZKXSA-N?

The canonical SMILES for MRZXJALNVFXSJF-SIKLNZKXSA-N is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-n3c(=O)c4ccncc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1F)C(F)(F)F.

What is the InChIKey of MRZXJALNVFXSJF-SIKLNZKXSA-N?

The InChIKey is MRZXJALNVFXSJF-SIKLNZKXSA-N. The full InChI is InChI=1S/C31H24F6N6O5/c1-3-22(31(35,36)37)40-18-12-17(32)23(25(34)24(18)33)27(44)41-19(29(46)47)11-14-6-7-20(26-15(14)5-4-9-39-26)43-28(45)16-8-10-38-13-21(16)42(2)30(43)48/h4-10,12-13,19,22,40H,3,11H2,1-2H3,(H,41,44)(H,46,47)/t19-,22+/m0/s1.

What are the key properties of MRZXJALNVFXSJF-SIKLNZKXSA-N?

MRZXJALNVFXSJF-SIKLNZKXSA-N has a molecular weight of 674.56 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for MRZXJALNVFXSJF-SIKLNZKXSA-N is sourced from PubChem (CID 146614470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146614470 — identifiers, structure, computed properties (public domain)

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