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

C54H39BF9N9O6 — CID 140693374

IUPACtris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate
SMILESCc1nc(F)c(OB(Oc2c(F)nc(C)nc2OC(F)(F)[C@H]2C[C@@H]2c2ccc3ccccc3n2)Oc2c(F)nc(C)nc2OC(F)(F)[C@H]2C[C@@H]2c2ccc3ccccc3n2)c(OC(F)(F)[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1
InChIInChI=1S/C54H39BF9N9O6/c1-25-65-46(56)43(49(68-25)74-52(59,60)34-22-31(34)40-19-16-28-10-4-7-13-37(28)71-40)77-55(78-44-47(57)66-26(2)69-50(44)75-53(61,62)35-23-32(35)41-20-17-29-11-5-8-14-38(29)72-41)79-45-48(58)67-27(3)70-51(45)76-54(63,64)36-24-33(36)42-21-18-30-12-6-9-15-39(30)73-42/h4-21,31-36H,22-24H2,1-3H3/t31-,32-,33-,34-,35-,36-/m0/s1
InChIKeyMBDYDYIPJXXIGG-NGTAMTFRSA-N
MW1091.76 g/mol
LogP11.89
Rot. Bonds18

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

tris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate (PubChem CID 140693374) has the molecular formula C54H39BF9N9O6 and a molecular weight of 1091.76 g/mol. Its IUPAC name is tris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate.

Molecular Properties

Compound Nametris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate
PubChem CID140693374
Molecular FormulaC54H39BF9N9O6
Molecular Weight1091.76 g/mol
Exact Mass1091.30
IUPAC Nametris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate
SMILESCc1nc(F)c(OB(Oc2c(F)nc(C)nc2OC(F)(F)[C@H]2C[C@@H]2c2ccc3ccccc3n2)Oc2c(F)nc(C)nc2OC(F)(F)[C@H]2C[C@@H]2c2ccc3ccccc3n2)c(OC(F)(F)[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1
InChIInChI=1S/C54H39BF9N9O6/c1-25-65-46(56)43(49(68-25)74-52(59,60)34-22-31(34)40-19-16-28-10-4-7-13-37(28)71-40)77-55(78-44-47(57)66-26(2)69-50(44)75-53(61,62)35-23-32(35)41-20-17-29-11-5-8-14-38(29)72-41)79-45-48(58)67-27(3)70-51(45)76-54(63,64)36-24-33(36)42-21-18-30-12-6-9-15-39(30)73-42/h4-21,31-36H,22-24H2,1-3H3/t31-,32-,33-,34-,35-,36-/m0/s1
InChIKeyMBDYDYIPJXXIGG-NGTAMTFRSA-N
XLogP11.89
TPSA171.39 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.76
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate with MolForge

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Related Compounds

tris[2-(difluoromethyl)-4-fluoro-6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]pyrimidin-5-yl] borate
CID 140693371
tris[4-[difluoro-[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate
CID 140693373
tris[4-[difluoro-[(1S,2S)-2-(5-methyl-2-pyridinyl)cyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate
CID 140693375

Frequently Asked Questions

What is the IUPAC name of tris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate?
The IUPAC name of tris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate (CID 140693374) is tris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate.
What is the SMILES notation for tris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate?
The canonical SMILES for tris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate is Cc1nc(F)c(OB(Oc2c(F)nc(C)nc2OC(F)(F)[C@H]2C[C@@H]2c2ccc3ccccc3n2)Oc2c(F)nc(C)nc2OC(F)(F)[C@H]2C[C@@H]2c2ccc3ccccc3n2)c(OC(F)(F)[C@H]2C[C@@H]2c2ccc3ccccc3n2)n1.
What is the InChIKey of tris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate?
The InChIKey is MBDYDYIPJXXIGG-NGTAMTFRSA-N. The full InChI is InChI=1S/C54H39BF9N9O6/c1-25-65-46(56)43(49(68-25)74-52(59,60)34-22-31(34)40-19-16-28-10-4-7-13-37(28)71-40)77-55(78-44-47(57)66-26(2)69-50(44)75-53(61,62)35-23-32(35)41-20-17-29-11-5-8-14-38(29)72-41)79-45-48(58)67-27(3)70-51(45)76-54(63,64)36-24-33(36)42-21-18-30-12-6-9-15-39(30)73-42/h4-21,31-36H,22-24H2,1-3H3/t31-,32-,33-,34-,35-,36-/m0/s1.
What are the key properties of tris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate?
tris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate has a molecular weight of 1091.76 g/mol, XLogP of 11.89, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[difluoro-[(1S,2S)-2-quinolin-2-ylcyclopropyl]methoxy]-6-fluoro-2-methylpyrimidin-5-yl] borate is sourced from PubChem (CID 140693374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).