acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C48H58F2N12O6 — CID 158747747

About acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 158747747) has the molecular formula C48H58F2N12O6 and a molecular weight of 937.07 g/mol. Its IUPAC name is acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 158747747
• Molecular Formula: C48H58F2N12O6
• Molecular Weight: 937.07 g/mol
• Exact Mass: 936.46
• IUPAC Name: acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: C=Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1.CC(=O)O.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCNC3CC3)nc12.NC1CC1
• InChI: InChI=1S/C23H27FN6O2.C20H20FN5O2.C3H7N.C2H4O2/c1-2-32-23(31)18-14-27-30-11-8-21(28-22(18)30)29-10-3-4-20(29)17-12-15(24)13-26-19(17)7-9-25-16-5-6-16;1-3-16-14(10-13(21)11-22-16)17-6-5-8-25(17)18-7-9-26-19(24-18)15(12-23-26)20(27)28-4-2;4-3-1-2-3;1-2(3)4/h8,11-14,16,20,25H,2-7,9-10H2,1H3;3,7,9-12,17H,1,4-6,8H2,2H3;3H,1-2,4H2;1H3,(H,3,4)
• InChIKey: QQGZEWCBNMCLIQ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 220.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.07
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 158747747) is acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is C=Cc1ncc(F)cc1C1CCCN1c1ccn2ncc(C(=O)OCC)c2n1.CC(=O)O.CCOC(=O)c1cnn2ccc(N3CCCC3c3cc(F)cnc3CCNC3CC3)nc12.NC1CC1.

What is the InChIKey of acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is QQGZEWCBNMCLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2.C20H20FN5O2.C3H7N.C2H4O2/c1-2-32-23(31)18-14-27-30-11-8-21(28-22(18)30)29-10-3-4-20(29)17-12-15(24)13-26-19(17)7-9-25-16-5-6-16;1-3-16-14(10-13(21)11-22-16)17-6-5-8-25(17)18-7-9-26-19(24-18)15(12-23-26)20(27)28-4-2;4-3-1-2-3;1-2(3)4/h8,11-14,16,20,25H,2-7,9-10H2,1H3;3,7,9-12,17H,1,4-6,8H2,2H3;3H,1-2,4H2;1H3,(H,3,4).

What are the key properties of acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 937.07 g/mol, XLogP of 6.70, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;cyclopropanamine;ethyl 5-[2-[2-[2-(cyclopropylamino)ethyl]-5-fluoro-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(2-ethenyl-5-fluoro-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 158747747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).