MQUCBAPEIIGAPA-UHFFFAOYSA-M

C₃₁H₃₉F₃N₈O₇P+ — CID 162571316

About MQUCBAPEIIGAPA-UHFFFAOYSA-M

MQUCBAPEIIGAPA-UHFFFAOYSA-M (PubChem CID 162571316) has the molecular formula C₃₁H₃₉F₃N₈O₇P+ and a molecular weight of 723.67 g/mol. Its IUPAC name is [4-[[4,4-diethyl-6-[[6-[1-(3-hydroxypropyl)-3-methoxypyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: MQUCBAPEIIGAPA-UHFFFAOYSA-M
• PubChem CID: 162571316
• Molecular Formula: C₃₁H₃₉F₃N₈O₇P+
• Molecular Weight: 723.67 g/mol
• Exact Mass: 723.26
• IUPAC Name: [4-[[4,4-diethyl-6-[[6-[1-(3-hydroxypropyl)-3-methoxypyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-hydroxy-oxophosphanium
• SMILES: CCC1(CC)N=C(Nc2ccc(CO[P+](=O)O)cc2OC)NC(Nc2ccc(-c3cn(CCCO)nc3OC)nc2C(=O)NC)=C1C(F)(F)F
• InChI: InChI=1S/C31H38F3N8O7P/c1-6-30(7-2)25(31(32,33)34)26(39-29(40-30)38-21-10-9-18(15-23(21)47-4)17-49-50(45)46)37-22-12-11-20(36-24(22)27(44)35-3)19-16-42(13-8-14-43)41-28(19)48-5/h9-12,15-16,43H,6-8,13-14,17H2,1-5H3,(H4-,35,37,38,39,40,44,45,46)/p+1
• InChIKey: TVWREYQVRPZLNX-UHFFFAOYSA-O
• XLogP: 4.69
• TPSA: 193.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of MQUCBAPEIIGAPA-UHFFFAOYSA-M?

The IUPAC name of MQUCBAPEIIGAPA-UHFFFAOYSA-M (CID 162571316) is [4-[[4,4-diethyl-6-[[6-[1-(3-hydroxypropyl)-3-methoxypyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-1H-pyrimidin-2-yl]amino]-3-methoxyphenyl]methoxy-hydroxy-oxophosphanium.

What is the SMILES notation for MQUCBAPEIIGAPA-UHFFFAOYSA-M?

The canonical SMILES for MQUCBAPEIIGAPA-UHFFFAOYSA-M is CCC1(CC)N=C(Nc2ccc(CO[P+](=O)O)cc2OC)NC(Nc2ccc(-c3cn(CCCO)nc3OC)nc2C(=O)NC)=C1C(F)(F)F.

What is the InChIKey of MQUCBAPEIIGAPA-UHFFFAOYSA-M?

The InChIKey is TVWREYQVRPZLNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H38F3N8O7P/c1-6-30(7-2)25(31(32,33)34)26(39-29(40-30)38-21-10-9-18(15-23(21)47-4)17-49-50(45)46)37-22-12-11-20(36-24(22)27(44)35-3)19-16-42(13-8-14-43)41-28(19)48-5/h9-12,15-16,43H,6-8,13-14,17H2,1-5H3,(H4-,35,37,38,39,40,44,45,46)/p+1.

What are the key properties of MQUCBAPEIIGAPA-UHFFFAOYSA-M?

MQUCBAPEIIGAPA-UHFFFAOYSA-M has a molecular weight of 723.67 g/mol, XLogP of 4.69, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for MQUCBAPEIIGAPA-UHFFFAOYSA-M is sourced from PubChem (CID 162571316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162571316 — identifiers, structure, computed properties (public domain)

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