lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide

C53H53ClF3LiN14O7 — CID 159011368

IUPAClithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide
SMILESCCOC(=O)c1cnn2ccc(Cl)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12.Fc1cncc(C2CCCC2)c1.O=C(O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12.[Li+].[OH-]
InChIInChI=1S/C18H18FN5O2.C16H14FN5O2.C10H12FN.C9H8ClN3O2.Li.H2O/c1-2-26-18(25)14-11-21-24-7-5-16(22-17(14)24)23-6-3-4-15(23)12-8-13(19)10-20-9-12;17-11-6-10(7-18-8-11)13-2-1-4-21(13)14-3-5-22-15(20-14)12(9-19-22)16(23)24;11-10-5-9(6-12-7-10)8-3-1-2-4-8;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;;/h5,7-11,15H,2-4,6H2,1H3;3,5-9,13H,1-2,4H2,(H,23,24);5-8H,1-4H2;3-5H,2H2,1H3;;1H2/q;;;;+1;/p-1
InChIKeyJSNKPHJMOTWOLZ-UHFFFAOYSA-M
MW1097.49 g/mol
LogP6.35
Rot. Bonds10

About lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide

lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide (PubChem CID 159011368) has the molecular formula C53H53ClF3LiN14O7 and a molecular weight of 1097.49 g/mol. Its IUPAC name is lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide
PubChem CID159011368
Molecular FormulaC53H53ClF3LiN14O7
Molecular Weight1097.49 g/mol
Exact Mass1096.40
IUPAC Namelithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide
SMILESCCOC(=O)c1cnn2ccc(Cl)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12.Fc1cncc(C2CCCC2)c1.O=C(O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12.[Li+].[OH-]
InChIInChI=1S/C18H18FN5O2.C16H14FN5O2.C10H12FN.C9H8ClN3O2.Li.H2O/c1-2-26-18(25)14-11-21-24-7-5-16(22-17(14)24)23-6-3-4-15(23)12-8-13(19)10-20-9-12;17-11-6-10(7-18-8-11)13-2-1-4-21(13)14-3-5-22-15(20-14)12(9-19-22)16(23)24;11-10-5-9(6-12-7-10)8-3-1-2-4-8;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;;/h5,7-11,15H,2-4,6H2,1H3;3,5-9,13H,1-2,4H2,(H,23,24);5-8H,1-4H2;3-5H,2H2,1H3;;1H2/q;;;;+1;/p-1
InChIKeyJSNKPHJMOTWOLZ-UHFFFAOYSA-M
XLogP6.35
TPSA255.62 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.49
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Analyze lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(3S,5R)-5-ethyl-1-[5-(methoxymethyl)-2-piperidin-1-ylpyrimidin-4-yl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-2-amine;[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidin-5-yl]methanol;methyl 4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-2-piperidin-1-ylpyrimidine-5-carboxylate
CID 158568923
sodium;5-chloro-3-(1-methoxyethyl)-6-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,1,1-trifluoropropan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanol;1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone;hydride;2-methylbutane
CID 159488107
(6R)-15-ethyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[2-[2-[ethyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
CID 160569078
(6R)-9-fluoro-15-methyl-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[(2R)-2-[5-fluoro-2-[2-[methyl-[(2,2,2-trifluoroacetyl)amino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde
CID 160677525
2-bromo-6-(trifluoromethyl)pyridine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-(2-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;methanamine;N-methyl-5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 162128888
Ethyl 5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-6-methyl-2-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-[2-(6-methyl-2-pyridinyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 173645257
2-amino-N-(3-morpholin-4-ylpropyl)-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxamide;2-amino-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;2-amino-3-pyridin-2-yl-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethyl 2-amino-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 157161071
Lithium;ethanol;ethyl 5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[5-fluoro-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide
CID 157243808
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
7-[Benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine
CID 157308940
Lithium;ethanol;ethyl 5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-[2-[2-[ethyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide
CID 157361024
7-[Benzyl(methyl)amino]-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 7-[benzyl(methyl)amino]-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 157594079

Frequently Asked Questions

What is the IUPAC name of lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide?
The IUPAC name of lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide (CID 159011368) is lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide?
The canonical SMILES for lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide is CCOC(=O)c1cnn2ccc(Cl)nc12.CCOC(=O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12.Fc1cncc(C2CCCC2)c1.O=C(O)c1cnn2ccc(N3CCCC3c3cncc(F)c3)nc12.[Li+].[OH-].
What is the InChIKey of lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide?
The InChIKey is JSNKPHJMOTWOLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18FN5O2.C16H14FN5O2.C10H12FN.C9H8ClN3O2.Li.H2O/c1-2-26-18(25)14-11-21-24-7-5-16(22-17(14)24)23-6-3-4-15(23)12-8-13(19)10-20-9-12;17-11-6-10(7-18-8-11)13-2-1-4-21(13)14-3-5-22-15(20-14)12(9-19-22)16(23)24;11-10-5-9(6-12-7-10)8-3-1-2-4-8;1-2-15-9(14)6-5-11-13-4-3-7(10)12-8(6)13;;/h5,7-11,15H,2-4,6H2,1H3;3,5-9,13H,1-2,4H2,(H,23,24);5-8H,1-4H2;3-5H,2H2,1H3;;1H2/q;;;;+1;/p-1.
What are the key properties of lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide?
lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide has a molecular weight of 1097.49 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-cyclopentyl-5-fluoropyridine;ethyl 5-chloropyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;hydroxide is sourced from PubChem (CID 159011368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).