lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide

C56H53ClF6LiN11O7 — CID 157257466

IUPAClithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide
SMILESCCOC(=O)c1cnn2ccc(Cl)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.Fc1ccc(F)c(C2CCCC2)c1.O=C(O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.[Li+].[OH-]
InChIInChI=1S/C19H18F2N4O2.C17H14F2N4O2.C11H12F2.C9H8ClN3O2.Li.H2O/c1-2-27-19(26)14-11-22-25-9-7-17(23-18(14)25)24-8-3-4-16(24)13-10-12(20)5-6-15(13)21;18-10-3-4-13(19)11(8-10)14-2-1-6-22(14)15-5-7-23-16(21-15)12(9-20-23)17(24)25;12-9-5-6-11(13)10(7-9)8-3-1-2-4-8;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;;/h5-7,9-11,16H,2-4,8H2,1H3;3-5,7-9,14H,1-2,6H2,(H,24,25);5-8H,1-4H2;3-5H,2H2,1H3;;1H2/q;;;;+1;/p-1/t16-;14-;;;;/m11..../s1
InChIKeyAXBDBTSMIMHWJW-MUTQGUBISA-M
MW1148.49 g/mol
LogP8.58
Rot. Bonds10

About lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide

lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide (PubChem CID 157257466) has the molecular formula C56H53ClF6LiN11O7 and a molecular weight of 1148.49 g/mol. Its IUPAC name is lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide
PubChem CID157257466
Molecular FormulaC56H53ClF6LiN11O7
Molecular Weight1148.49 g/mol
Exact Mass1147.39
IUPAC Namelithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide
SMILESCCOC(=O)c1cnn2ccc(Cl)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.Fc1ccc(F)c(C2CCCC2)c1.O=C(O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.[Li+].[OH-]
InChIInChI=1S/C19H18F2N4O2.C17H14F2N4O2.C11H12F2.C9H8ClN3O2.Li.H2O/c1-2-27-19(26)14-11-22-25-9-7-17(23-18(14)25)24-8-3-4-16(24)13-10-12(20)5-6-15(13)21;18-10-3-4-13(19)11(8-10)14-2-1-6-22(14)15-5-7-23-16(21-15)12(9-20-23)17(24)25;12-9-5-6-11(13)10(7-9)8-3-1-2-4-8;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;;/h5-7,9-11,16H,2-4,8H2,1H3;3-5,7-9,14H,1-2,6H2,(H,24,25);5-8H,1-4H2;3-5H,2H2,1H3;;1H2/q;;;;+1;/p-1/t16-;14-;;;;/m11..../s1
InChIKeyAXBDBTSMIMHWJW-MUTQGUBISA-M
XLogP8.58
TPSA216.95 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.49
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide with MolForge

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Related Compounds

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tert-butyl N-[2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-methylpropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide?
The IUPAC name of lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide (CID 157257466) is lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide.
What is the SMILES notation for lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide?
The canonical SMILES for lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide is CCOC(=O)c1cnn2ccc(Cl)nc12.CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.Fc1ccc(F)c(C2CCCC2)c1.O=C(O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.[Li+].[OH-].
What is the InChIKey of lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide?
The InChIKey is AXBDBTSMIMHWJW-MUTQGUBISA-M. The full InChI is InChI=1S/C19H18F2N4O2.C17H14F2N4O2.C11H12F2.C9H8ClN3O2.Li.H2O/c1-2-27-19(26)14-11-22-25-9-7-17(23-18(14)25)24-8-3-4-16(24)13-10-12(20)5-6-15(13)21;18-10-3-4-13(19)11(8-10)14-2-1-6-22(14)15-5-7-23-16(21-15)12(9-20-23)17(24)25;12-9-5-6-11(13)10(7-9)8-3-1-2-4-8;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;;/h5-7,9-11,16H,2-4,8H2,1H3;3-5,7-9,14H,1-2,6H2,(H,24,25);5-8H,1-4H2;3-5H,2H2,1H3;;1H2/q;;;;+1;/p-1/t16-;14-;;;;/m11..../s1.
What are the key properties of lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide?
lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide has a molecular weight of 1148.49 g/mol, XLogP of 8.58, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-cyclopentyl-1,4-difluorobenzene;5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide is sourced from PubChem (CID 157257466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).