ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate

C64H80F2N8O6 — CID 158869652

IUPACethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(C)CC1.CCOC(=O)C1CC=C(c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(CC)n4n3)c(F)c2)CC1.CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(C)cc3F)nn12
InChIInChI=1S/C31H37FN4O3.C23H27FN4O.C10H16O2/c1-4-24-18-28(30(37)35-16-8-6-7-9-20(35)3)33-29-19-27(34-36(24)29)25-15-14-23(17-26(25)32)21-10-12-22(13-11-21)31(38)39-5-2;1-4-17-13-21(23(29)27-11-7-5-6-8-16(27)3)25-22-14-20(26-28(17)22)18-10-9-15(2)12-19(18)24;1-3-12-10(11)9-6-4-8(2)5-7-9/h10,14-15,17-20,22H,4-9,11-13,16H2,1-3H3;9-10,12-14,16H,4-8,11H2,1-3H3;4,9H,3,5-7H2,1-2H3/t20-,22?;16-;/m11./s1
InChIKeyJBRKZDILIYWDBD-QWUVYQDHSA-N
MW1095.39 g/mol
LogP13.36
Rot. Bonds11

About ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate

ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 158869652) has the molecular formula C64H80F2N8O6 and a molecular weight of 1095.39 g/mol. Its IUPAC name is ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate
PubChem CID158869652
Molecular FormulaC64H80F2N8O6
Molecular Weight1095.39 g/mol
Exact Mass1094.62
IUPAC Nameethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(C)CC1.CCOC(=O)C1CC=C(c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(CC)n4n3)c(F)c2)CC1.CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(C)cc3F)nn12
InChIInChI=1S/C31H37FN4O3.C23H27FN4O.C10H16O2/c1-4-24-18-28(30(37)35-16-8-6-7-9-20(35)3)33-29-19-27(34-36(24)29)25-15-14-23(17-26(25)32)21-10-12-22(13-11-21)31(38)39-5-2;1-4-17-13-21(23(29)27-11-7-5-6-8-16(27)3)25-22-14-20(26-28(17)22)18-10-9-15(2)12-19(18)24;1-3-12-10(11)9-6-4-8(2)5-7-9/h10,14-15,17-20,22H,4-9,11-13,16H2,1-3H3;9-10,12-14,16H,4-8,11H2,1-3H3;4,9H,3,5-7H2,1-2H3/t20-,22?;16-;/m11./s1
InChIKeyJBRKZDILIYWDBD-QWUVYQDHSA-N
XLogP13.36
TPSA153.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.39
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-(4-fluorobenzyl)-3-piperidinecarboxylate
CID 45219126
[5-(2-Fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 46080139
(4-Benzhydrylpiperazin-1-yl)-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]methanone
CID 46079503
Ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-4-carboxylate
CID 46079621
Ethyl 1-[2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate
CID 46079855
Ethyl 1-[2-tert-butyl-5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-4-carboxylate
CID 46079885
Ethyl 1-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
CID 46080107
Ethyl 4-[5-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 46080108
Ethyl 1-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperidine-3-carboxylate
CID 46080158
Ethyl 4-[5-(2-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 46080159
Ethyl 1-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate
CID 67133076
Ethyl 1-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidine-4-carboxylate
CID 117991391

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate (CID 158869652) is ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(C)CC1.CCOC(=O)C1CC=C(c2ccc(-c3cc4nc(C(=O)N5CCCCC[C@H]5C)cc(CC)n4n3)c(F)c2)CC1.CCc1cc(C(=O)N2CCCCC[C@H]2C)nc2cc(-c3ccc(C)cc3F)nn12.
What is the InChIKey of ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is JBRKZDILIYWDBD-QWUVYQDHSA-N. The full InChI is InChI=1S/C31H37FN4O3.C23H27FN4O.C10H16O2/c1-4-24-18-28(30(37)35-16-8-6-7-9-20(35)3)33-29-19-27(34-36(24)29)25-15-14-23(17-26(25)32)21-10-12-22(13-11-21)31(38)39-5-2;1-4-17-13-21(23(29)27-11-7-5-6-8-16(27)3)25-22-14-20(26-28(17)22)18-10-9-15(2)12-19(18)24;1-3-12-10(11)9-6-4-8(2)5-7-9/h10,14-15,17-20,22H,4-9,11-13,16H2,1-3H3;9-10,12-14,16H,4-8,11H2,1-3H3;4,9H,3,5-7H2,1-2H3/t20-,22?;16-;/m11./s1.
What are the key properties of ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate?
ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 1095.39 g/mol, XLogP of 13.36, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[7-ethyl-5-[(2R)-2-methylazepane-1-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclohex-3-ene-1-carboxylate;[7-ethyl-2-(2-fluoro-4-methylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone;ethyl 4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 158869652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).