tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate

C45H39BF9N9O9 — CID 140693373

About tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate

tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate (PubChem CID 140693373) has the molecular formula C45H39BF9N9O9 and a molecular weight of 1031.65 g/mol. Its IUPAC name is tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate.

Molecular Properties

• Compound Name: tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate
• PubChem CID: 140693373
• Molecular Formula: C45H39BF9N9O9
• Molecular Weight: 1031.65 g/mol
• Exact Mass: 1031.28
• IUPAC Name: tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate
• SMILES: COc1ccc([C@H]2C[C@@H]2C(F)(F)Oc2nc(C)nc(F)c2OB(Oc2c(F)nc(C)nc2OC(F)(F)[C@H]2C[C@@H]2c2ccc(OC)cn2)Oc2c(F)nc(C)nc2OC(F)(F)[C@H]2C[C@@H]2c2ccc(OC)cn2)nc1
• InChI: InChI=1S/C45H39BF9N9O9/c1-19-59-37(47)34(40(62-19)68-43(50,51)28-13-25(28)31-10-7-22(65-4)16-56-31)71-46(72-35-38(48)60-20(2)63-41(35)69-44(52,53)29-14-26(29)32-11-8-23(66-5)17-57-32)73-36-39(49)61-21(3)64-42(36)70-45(54,55)30-15-27(30)33-12-9-24(67-6)18-58-33/h7-12,16-18,25-30H,13-15H2,1-6H3/t25-,26-,27-,28-,29-,30-/m0/s1
• InChIKey: LWGVLLUFILFWHU-WPMUBMLPSA-N
• XLogP: 8.46
• TPSA: 199.08 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.65
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate?

The IUPAC name of tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate (CID 140693373) is tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate.

What is the SMILES notation for tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate?

The canonical SMILES for tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate is COc1ccc([C@H]2C[C@@H]2C(F)(F)Oc2nc(C)nc(F)c2OB(Oc2c(F)nc(C)nc2OC(F)(F)[C@H]2C[C@@H]2c2ccc(OC)cn2)Oc2c(F)nc(C)nc2OC(F)(F)[C@H]2C[C@@H]2c2ccc(OC)cn2)nc1.

What is the InChIKey of tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate?

The InChIKey is LWGVLLUFILFWHU-WPMUBMLPSA-N. The full InChI is InChI=1S/C45H39BF9N9O9/c1-19-59-37(47)34(40(62-19)68-43(50,51)28-13-25(28)31-10-7-22(65-4)16-56-31)71-46(72-35-38(48)60-20(2)63-41(35)69-44(52,53)29-14-26(29)32-11-8-23(66-5)17-57-32)73-36-39(49)61-21(3)64-42(36)70-45(54,55)30-15-27(30)33-12-9-24(67-6)18-58-33/h7-12,16-18,25-30H,13-15H2,1-6H3/t25-,26-,27-,28-,29-,30-/m0/s1.

What are the key properties of tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate?

tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate has a molecular weight of 1031.65 g/mol, XLogP of 8.46, 21 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate is sourced from PubChem (CID 140693373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).