[5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C34H24F6N8O3 — CID 88919813

IUPAC[5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESO=C(OC(=O)c1cnn2ccc(N3CC(F)(F)CC3c3cccc(F)c3)nc12)c1cnn2ccc(N3CC(F)(F)CC3c3cccc(F)c3)nc12
InChIInChI=1S/C34H24F6N8O3/c35-21-5-1-3-19(11-21)25-13-33(37,38)17-45(25)27-7-9-47-29(43-27)23(15-41-47)31(49)51-32(50)24-16-42-48-10-8-28(44-30(24)48)46-18-34(39,40)14-26(46)20-4-2-6-22(36)12-20/h1-12,15-16,25-26H,13-14,17-18H2
InChIKeyLDWHRNKRZPCXPO-UHFFFAOYSA-N
MW706.61 g/mol
LogP6.22
Rot. Bonds6

About [5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

[5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 88919813) has the molecular formula C34H24F6N8O3 and a molecular weight of 706.61 g/mol. Its IUPAC name is [5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name[5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID88919813
Molecular FormulaC34H24F6N8O3
Molecular Weight706.61 g/mol
Exact Mass706.19
IUPAC Name[5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESO=C(OC(=O)c1cnn2ccc(N3CC(F)(F)CC3c3cccc(F)c3)nc12)c1cnn2ccc(N3CC(F)(F)CC3c3cccc(F)c3)nc12
InChIInChI=1S/C34H24F6N8O3/c35-21-5-1-3-19(11-21)25-13-33(37,38)17-45(25)27-7-9-47-29(43-27)23(15-41-47)31(49)51-32(50)24-16-42-48-10-8-28(44-30(24)48)46-18-34(39,40)14-26(46)20-4-2-6-22(36)12-20/h1-12,15-16,25-26H,13-14,17-18H2
InChIKeyLDWHRNKRZPCXPO-UHFFFAOYSA-N
XLogP6.22
TPSA110.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.61
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of [5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 88919813) is [5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for [5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for [5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is O=C(OC(=O)c1cnn2ccc(N3CC(F)(F)CC3c3cccc(F)c3)nc12)c1cnn2ccc(N3CC(F)(F)CC3c3cccc(F)c3)nc12.
What is the InChIKey of [5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is LDWHRNKRZPCXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F6N8O3/c35-21-5-1-3-19(11-21)25-13-33(37,38)17-45(25)27-7-9-47-29(43-27)23(15-41-47)31(49)51-32(50)24-16-42-48-10-8-28(44-30(24)48)46-18-34(39,40)14-26(46)20-4-2-6-22(36)12-20/h1-12,15-16,25-26H,13-14,17-18H2.
What are the key properties of [5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
[5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 706.61 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl] 5-[4,4-difluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 88919813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).