5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane

C38H48F2N8O7 — CID 158335218

IUPAC5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane
SMILESC.C.C.C.CC(Oc1ccn2ncc(C(=O)O)c2n1)c1cc(F)ccc1OCCN.C[C@H]1Oc2ccn3ncc(c3n2)C(=O)NCCOc2ccc(F)cc21
InChIInChI=1S/C17H17FN4O4.C17H15FN4O3.4CH4/c1-10(12-8-11(18)2-3-14(12)25-7-5-19)26-15-4-6-22-16(21-15)13(9-20-22)17(23)24;1-10-12-8-11(18)2-3-14(12)24-7-5-19-17(23)13-9-20-22-6-4-15(25-10)21-16(13)22;;;;/h2-4,6,8-10H,5,7,19H2,1H3,(H,23,24);2-4,6,8-10H,5,7H2,1H3,(H,19,23);4*1H4/t;10-;;;;/m.1..../s1
InChIKeyGQMONUMYSGAPQE-IDECYOGJSA-N
MW766.85 g/mol
LogP6.72
Rot. Bonds7

About 5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane

5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane (PubChem CID 158335218) has the molecular formula C38H48F2N8O7 and a molecular weight of 766.85 g/mol. Its IUPAC name is 5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane.

Molecular Properties

Compound Name5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane
PubChem CID158335218
Molecular FormulaC38H48F2N8O7
Molecular Weight766.85 g/mol
Exact Mass766.36
IUPAC Name5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane
SMILESC.C.C.C.CC(Oc1ccn2ncc(C(=O)O)c2n1)c1cc(F)ccc1OCCN.C[C@H]1Oc2ccn3ncc(c3n2)C(=O)NCCOc2ccc(F)cc21
InChIInChI=1S/C17H17FN4O4.C17H15FN4O3.4CH4/c1-10(12-8-11(18)2-3-14(12)25-7-5-19)26-15-4-6-22-16(21-15)13(9-20-22)17(23)24;1-10-12-8-11(18)2-3-14(12)24-7-5-19-17(23)13-9-20-22-6-4-15(25-10)21-16(13)22;;;;/h2-4,6,8-10H,5,7,19H2,1H3,(H,23,24);2-4,6,8-10H,5,7H2,1H3,(H,19,23);4*1H4/t;10-;;;;/m.1..../s1
InChIKeyGQMONUMYSGAPQE-IDECYOGJSA-N
XLogP6.72
TPSA189.72 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.85
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane?
The IUPAC name of 5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane (CID 158335218) is 5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane.
What is the SMILES notation for 5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane?
The canonical SMILES for 5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane is C.C.C.C.CC(Oc1ccn2ncc(C(=O)O)c2n1)c1cc(F)ccc1OCCN.C[C@H]1Oc2ccn3ncc(c3n2)C(=O)NCCOc2ccc(F)cc21.
What is the InChIKey of 5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane?
The InChIKey is GQMONUMYSGAPQE-IDECYOGJSA-N. The full InChI is InChI=1S/C17H17FN4O4.C17H15FN4O3.4CH4/c1-10(12-8-11(18)2-3-14(12)25-7-5-19)26-15-4-6-22-16(21-15)13(9-20-22)17(23)24;1-10-12-8-11(18)2-3-14(12)24-7-5-19-17(23)13-9-20-22-6-4-15(25-10)21-16(13)22;;;;/h2-4,6,8-10H,5,7,19H2,1H3,(H,23,24);2-4,6,8-10H,5,7H2,1H3,(H,19,23);4*1H4/t;10-;;;;/m.1..../s1.
What are the key properties of 5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane?
5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane has a molecular weight of 766.85 g/mol, XLogP of 6.72, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-(2-aminoethoxy)-5-fluorophenyl]ethoxy]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(3R)-6-fluoro-3-methyl-2,10-dioxa-13,17,18,21-tetrazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one;methane is sourced from PubChem (CID 158335218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).