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

C45H39BF9N9O9 — CID 140693371

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

tris[2-(difluoromethyl)-4-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl] borate (PubChem CID 140693371) has the molecular formula C45H39BF9N9O9 and a molecular weight of 1031.65 g/mol. Its IUPAC name is tris[2-(difluoromethyl)-4-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl] borate.

Molecular Properties

• Compound Name: tris[2-(difluoromethyl)-4-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl] borate
• PubChem CID: 140693371
• Molecular Formula: C45H39BF9N9O9
• Molecular Weight: 1031.65 g/mol
• Exact Mass: 1031.28
• IUPAC Name: tris[2-(difluoromethyl)-4-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl] borate
• SMILES: COc1ccc([C@H]2C[C@@H]2COc2nc(C(F)F)nc(F)c2OB(Oc2c(F)nc(C(F)F)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)Oc2c(F)nc(C(F)F)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)nc1
• InChI: InChI=1S/C45H39BF9N9O9/c1-65-22-4-7-28(56-13-22)25-10-19(25)16-68-43-31(37(53)59-40(62-43)34(47)48)71-46(72-32-38(54)60-41(35(49)50)63-44(32)69-17-20-11-26(20)29-8-5-23(66-2)14-57-29)73-33-39(55)61-42(36(51)52)64-45(33)70-18-21-12-27(21)30-9-6-24(67-3)15-58-30/h4-9,13-15,19-21,25-27,34-36H,10-12,16-18H2,1-3H3/t19-,20-,21-,25+,26+,27+/m1/s1
• InChIKey: UPBHTKRVGFNYFW-KWOOVMAGSA-N
• XLogP: 8.57
• TPSA: 199.08 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.65
LogP ≤ 5	8.57
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[2-(difluoromethyl)-4-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl] borate?

The IUPAC name of tris[2-(difluoromethyl)-4-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl] borate (CID 140693371) is tris[2-(difluoromethyl)-4-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl] borate.

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

The canonical SMILES for tris[2-(difluoromethyl)-4-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl] borate is COc1ccc([C@H]2C[C@@H]2COc2nc(C(F)F)nc(F)c2OB(Oc2c(F)nc(C(F)F)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)Oc2c(F)nc(C(F)F)nc2OC[C@H]2C[C@@H]2c2ccc(OC)cn2)nc1.

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

The InChIKey is UPBHTKRVGFNYFW-KWOOVMAGSA-N. The full InChI is InChI=1S/C45H39BF9N9O9/c1-65-22-4-7-28(56-13-22)25-10-19(25)16-68-43-31(37(53)59-40(62-43)34(47)48)71-46(72-32-38(54)60-41(35(49)50)63-44(32)69-17-20-11-26(20)29-8-5-23(66-2)14-57-29)73-33-39(55)61-42(36(51)52)64-45(33)70-18-21-12-27(21)30-9-6-24(67-3)15-58-30/h4-9,13-15,19-21,25-27,34-36H,10-12,16-18H2,1-3H3/t19-,20-,21-,25+,26+,27+/m1/s1.

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

tris[2-(difluoromethyl)-4-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl] borate has a molecular weight of 1031.65 g/mol, XLogP of 8.57, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tris[2-(difluoromethyl)-4-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl] borate is sourced from PubChem (CID 140693371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).