5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane

C47H47BrF4N14O4Si — CID 165020446

IUPAC5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane
SMILESC=CC(=O)N1CC(n2nc(Br)c(C(N)=O)c2N)C1.C=CC(=O)N1CC(n2nc(C#Cc3c(F)cc4c(ncn4C4CC4)c3F)c(C(N)=O)c2N)C1.C[Si](C)(C)C#Cc1c(F)cc2c(ncn2C2CC2)c1F
InChIInChI=1S/C22H19F2N7O2.C15H16F2N2Si.C10H12BrN5O2/c1-2-17(32)29-8-12(9-29)31-21(25)18(22(26)33)15(28-31)6-5-13-14(23)7-16-20(19(13)24)27-10-30(16)11-3-4-11;1-20(2,3)7-6-11-12(16)8-13-15(14(11)17)18-9-19(13)10-4-5-10;1-2-6(17)15-3-5(4-15)16-9(12)7(10(13)18)8(11)14-16/h2,7,10-12H,1,3-4,8-9,25H2,(H2,26,33);8-10H,4-5H2,1-3H3;2,5H,1,3-4,12H2,(H2,13,18)
InChIKeyLBSMLIRPQMVZBR-UHFFFAOYSA-N
MW1055.97 g/mol
LogP5.27
Rot. Bonds8

About 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane

5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane (PubChem CID 165020446) has the molecular formula C47H47BrF4N14O4Si and a molecular weight of 1055.97 g/mol. Its IUPAC name is 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane.

Molecular Properties

Compound Name5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane
PubChem CID165020446
Molecular FormulaC47H47BrF4N14O4Si
Molecular Weight1055.97 g/mol
Exact Mass1054.28
IUPAC Name5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane
SMILESC=CC(=O)N1CC(n2nc(Br)c(C(N)=O)c2N)C1.C=CC(=O)N1CC(n2nc(C#Cc3c(F)cc4c(ncn4C4CC4)c3F)c(C(N)=O)c2N)C1.C[Si](C)(C)C#Cc1c(F)cc2c(ncn2C2CC2)c1F
InChIInChI=1S/C22H19F2N7O2.C15H16F2N2Si.C10H12BrN5O2/c1-2-17(32)29-8-12(9-29)31-21(25)18(22(26)33)15(28-31)6-5-13-14(23)7-16-20(19(13)24)27-10-30(16)11-3-4-11;1-20(2,3)7-6-11-12(16)8-13-15(14(11)17)18-9-19(13)10-4-5-10;1-2-6(17)15-3-5(4-15)16-9(12)7(10(13)18)8(11)14-16/h2,7,10-12H,1,3-4,8-9,25H2,(H2,26,33);8-10H,4-5H2,1-3H3;2,5H,1,3-4,12H2,(H2,13,18)
InChIKeyLBSMLIRPQMVZBR-UHFFFAOYSA-N
XLogP5.27
TPSA250.12 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.97
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane?
The IUPAC name of 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane (CID 165020446) is 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane.
What is the SMILES notation for 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane?
The canonical SMILES for 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane is C=CC(=O)N1CC(n2nc(Br)c(C(N)=O)c2N)C1.C=CC(=O)N1CC(n2nc(C#Cc3c(F)cc4c(ncn4C4CC4)c3F)c(C(N)=O)c2N)C1.C[Si](C)(C)C#Cc1c(F)cc2c(ncn2C2CC2)c1F.
What is the InChIKey of 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane?
The InChIKey is LBSMLIRPQMVZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N7O2.C15H16F2N2Si.C10H12BrN5O2/c1-2-17(32)29-8-12(9-29)31-21(25)18(22(26)33)15(28-31)6-5-13-14(23)7-16-20(19(13)24)27-10-30(16)11-3-4-11;1-20(2,3)7-6-11-12(16)8-13-15(14(11)17)18-9-19(13)10-4-5-10;1-2-6(17)15-3-5(4-15)16-9(12)7(10(13)18)8(11)14-16/h2,7,10-12H,1,3-4,8-9,25H2,(H2,26,33);8-10H,4-5H2,1-3H3;2,5H,1,3-4,12H2,(H2,13,18).
What are the key properties of 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane?
5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane has a molecular weight of 1055.97 g/mol, XLogP of 5.27, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;5-amino-3-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-1-(1-prop-2-enoylazetidin-3-yl)pyrazole-4-carboxamide;2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl-trimethylsilane is sourced from PubChem (CID 165020446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).