2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate

C62H68F3N13O8 — CID 159718523

IUPAC2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc3nc(C(=O)N(C)C)cc(CC)n3n2)c(F)c1.CCc1cc(C(=O)N(C)C)nc2cc(-c3ccc(CCC(=O)O)cc3F)nn12.CCc1cc(C(=O)N(C)C)nc2cc(-c3ccc(CCC(N)=O)cc3F)nn12
InChIInChI=1S/C22H25FN4O3.C20H22FN5O2.C20H21FN4O3/c1-5-15-12-19(22(29)26(3)4)24-20-13-18(25-27(15)20)16-9-7-14(11-17(16)23)8-10-21(28)30-6-2;1-4-13-10-17(20(28)25(2)3)23-19-11-16(24-26(13)19)14-7-5-12(9-15(14)21)6-8-18(22)27;1-4-13-10-17(20(28)24(2)3)22-18-11-16(23-25(13)18)14-7-5-12(9-15(14)21)6-8-19(26)27/h7,9,11-13H,5-6,8,10H2,1-4H3;5,7,9-11H,4,6,8H2,1-3H3,(H2,22,27);5,7,9-11H,4,6,8H2,1-3H3,(H,26,27)
InChIKeyMZSTUYUTGKTZQM-UHFFFAOYSA-N
MW1180.30 g/mol
LogP8.33
Rot. Bonds19

About 2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate

2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate (PubChem CID 159718523) has the molecular formula C62H68F3N13O8 and a molecular weight of 1180.30 g/mol. Its IUPAC name is 2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate.

Molecular Properties

Compound Name2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate
PubChem CID159718523
Molecular FormulaC62H68F3N13O8
Molecular Weight1180.30 g/mol
Exact Mass1179.53
IUPAC Name2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc3nc(C(=O)N(C)C)cc(CC)n3n2)c(F)c1.CCc1cc(C(=O)N(C)C)nc2cc(-c3ccc(CCC(=O)O)cc3F)nn12.CCc1cc(C(=O)N(C)C)nc2cc(-c3ccc(CCC(N)=O)cc3F)nn12
InChIInChI=1S/C22H25FN4O3.C20H22FN5O2.C20H21FN4O3/c1-5-15-12-19(22(29)26(3)4)24-20-13-18(25-27(15)20)16-9-7-14(11-17(16)23)8-10-21(28)30-6-2;1-4-13-10-17(20(28)25(2)3)23-19-11-16(24-26(13)19)14-7-5-12(9-15(14)21)6-8-18(22)27;1-4-13-10-17(20(28)24(2)3)22-18-11-16(23-25(13)18)14-7-5-12(9-15(14)21)6-8-19(26)27/h7,9,11-13H,5-6,8,10H2,1-4H3;5,7,9-11H,4,6,8H2,1-3H3,(H2,22,27);5,7,9-11H,4,6,8H2,1-3H3,(H,26,27)
InChIKeyMZSTUYUTGKTZQM-UHFFFAOYSA-N
XLogP8.33
TPSA258.19 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001180.30
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate?
The IUPAC name of 2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate (CID 159718523) is 2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate.
What is the SMILES notation for 2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate?
The canonical SMILES for 2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(-c2cc3nc(C(=O)N(C)C)cc(CC)n3n2)c(F)c1.CCc1cc(C(=O)N(C)C)nc2cc(-c3ccc(CCC(=O)O)cc3F)nn12.CCc1cc(C(=O)N(C)C)nc2cc(-c3ccc(CCC(N)=O)cc3F)nn12.
What is the InChIKey of 2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate?
The InChIKey is MZSTUYUTGKTZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3.C20H22FN5O2.C20H21FN4O3/c1-5-15-12-19(22(29)26(3)4)24-20-13-18(25-27(15)20)16-9-7-14(11-17(16)23)8-10-21(28)30-6-2;1-4-13-10-17(20(28)25(2)3)23-19-11-16(24-26(13)19)14-7-5-12(9-15(14)21)6-8-18(22)27;1-4-13-10-17(20(28)24(2)3)22-18-11-16(23-25(13)18)14-7-5-12(9-15(14)21)6-8-19(26)27/h7,9,11-13H,5-6,8,10H2,1-4H3;5,7,9-11H,4,6,8H2,1-3H3,(H2,22,27);5,7,9-11H,4,6,8H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate?
2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate has a molecular weight of 1180.30 g/mol, XLogP of 8.33, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-3-oxopropyl)-2-fluorophenyl]-7-ethyl-N,N-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide;3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoic acid;ethyl 3-[4-[5-(dimethylcarbamoyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 159718523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).