REULPPMTUURIAG-UHFFFAOYSA-N

C₈₁H₈₉F₃N₁₆O₁₀ — CID 130425721

About REULPPMTUURIAG-UHFFFAOYSA-N

REULPPMTUURIAG-UHFFFAOYSA-N (PubChem CID 130425721) has the molecular formula C₈₁H₈₉F₃N₁₆O₁₀ and a molecular weight of 1503.70 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: REULPPMTUURIAG-UHFFFAOYSA-N
• PubChem CID: 130425721
• Molecular Formula: C₈₁H₈₉F₃N₁₆O₁₀
• Molecular Weight: 1503.70 g/mol
• Exact Mass: 1502.69
• IUPAC Name: 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide
• SMILES: COCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOC(CC(C)Oc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)ccc3C)cc2N2CCOC(CC(C)Oc3nnc(-c4cc(NC(=O)c5ccnc(C(C)(C)F)c5)ccc4C)cc3N3CCOCC3)C2)C1
• InChI: InChI=1S/C81H89F3N16O10/c1-48-12-17-58(91-75(103)55-20-23-88-72(38-55)81(10,83)84)39-61(48)64-42-67(76(95-92-64)108-33-32-104-11)99-26-30-106-59(45-99)35-52(5)110-78-69(44-66(94-97-78)63-41-56(15-14-50(63)3)89-73(101)53-18-21-86-70(36-53)79(6,7)47-85)100-27-31-107-60(46-100)34-51(4)109-77-68(98-24-28-105-29-25-98)43-65(93-96-77)62-40-57(16-13-49(62)2)90-74(102)54-19-22-87-71(37-54)80(8,9)82/h12-23,36-44,51-52,59-60H,24-35,45-46H2,1-11H3,(H,89,101)(H,90,102)(H,91,103)
• InChIKey: REULPPMTUURIAG-UHFFFAOYSA-N
• XLogP: 13.03
• TPSA: 301.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 27
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.70
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of REULPPMTUURIAG-UHFFFAOYSA-N?

The IUPAC name of REULPPMTUURIAG-UHFFFAOYSA-N (CID 130425721) is 2-(2-cyanopropan-2-yl)-N-[3-[6-[1-[4-[6-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-(2-methoxyethoxy)pyridazin-4-yl]morpholin-2-yl]propan-2-yloxy]-5-[2-[2-[6-[5-[[2-(2-fluoropropan-2-yl)pyridine-4-carbonyl]amino]-2-methylphenyl]-4-morpholin-4-ylpyridazin-3-yl]oxypropyl]morpholin-4-yl]pyridazin-3-yl]-4-methylphenyl]pyridine-4-carboxamide.

What is the SMILES notation for REULPPMTUURIAG-UHFFFAOYSA-N?

The canonical SMILES for REULPPMTUURIAG-UHFFFAOYSA-N is COCCOc1nnc(-c2cc(NC(=O)c3ccnc(C(C)(F)F)c3)ccc2C)cc1N1CCOC(CC(C)Oc2nnc(-c3cc(NC(=O)c4ccnc(C(C)(C)C#N)c4)ccc3C)cc2N2CCOC(CC(C)Oc3nnc(-c4cc(NC(=O)c5ccnc(C(C)(C)F)c5)ccc4C)cc3N3CCOCC3)C2)C1.

What is the InChIKey of REULPPMTUURIAG-UHFFFAOYSA-N?

The InChIKey is REULPPMTUURIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H89F3N16O10/c1-48-12-17-58(91-75(103)55-20-23-88-72(38-55)81(10,83)84)39-61(48)64-42-67(76(95-92-64)108-33-32-104-11)99-26-30-106-59(45-99)35-52(5)110-78-69(44-66(94-97-78)63-41-56(15-14-50(63)3)89-73(101)53-18-21-86-70(36-53)79(6,7)47-85)100-27-31-107-60(46-100)34-51(4)109-77-68(98-24-28-105-29-25-98)43-65(93-96-77)62-40-57(16-13-49(62)2)90-74(102)54-19-22-87-71(37-54)80(8,9)82/h12-23,36-44,51-52,59-60H,24-35,45-46H2,1-11H3,(H,89,101)(H,90,102)(H,91,103).

What are the key properties of REULPPMTUURIAG-UHFFFAOYSA-N?

REULPPMTUURIAG-UHFFFAOYSA-N has a molecular weight of 1503.70 g/mol, XLogP of 13.03, 27 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for REULPPMTUURIAG-UHFFFAOYSA-N is sourced from PubChem (CID 130425721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130425721 — identifiers, structure, computed properties (public domain)

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