2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide

C40H34F4N6O5S — CID 146178694

IUPAC2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
SMILESO=C(Cn1ccc(C2CC2)n1)NC(Cc1cc(F)cc(F)c1)c1nc2cc(-c3cc(F)ccc3F)ccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C40H34F4N6O5S/c41-27-4-10-34(44)33(22-27)26-3-9-32-36(20-26)46-39(50(40(32)52)30-5-7-31(8-6-30)56(53,54)49-13-15-55-16-14-49)37(19-24-17-28(42)21-29(43)18-24)45-38(51)23-48-12-11-35(47-48)25-1-2-25/h3-12,17-18,20-22,25,37H,1-2,13-16,19,23H2,(H,45,51)
InChIKeyLBBOXGWJOBIJCC-UHFFFAOYSA-N
MW786.81 g/mol
LogP5.80
Rot. Bonds11

About 2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide

2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide (PubChem CID 146178694) has the molecular formula C40H34F4N6O5S and a molecular weight of 786.81 g/mol. Its IUPAC name is 2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
PubChem CID146178694
Molecular FormulaC40H34F4N6O5S
Molecular Weight786.81 g/mol
Exact Mass786.22
IUPAC Name2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide
SMILESO=C(Cn1ccc(C2CC2)n1)NC(Cc1cc(F)cc(F)c1)c1nc2cc(-c3cc(F)ccc3F)ccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C40H34F4N6O5S/c41-27-4-10-34(44)33(22-27)26-3-9-32-36(20-26)46-39(50(40(32)52)30-5-7-31(8-6-30)56(53,54)49-13-15-55-16-14-49)37(19-24-17-28(42)21-29(43)18-24)45-38(51)23-48-12-11-35(47-48)25-1-2-25/h3-12,17-18,20-22,25,37H,1-2,13-16,19,23H2,(H,45,51)
InChIKeyLBBOXGWJOBIJCC-UHFFFAOYSA-N
XLogP5.80
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.81
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?
The IUPAC name of 2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide (CID 146178694) is 2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?
The canonical SMILES for 2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide is O=C(Cn1ccc(C2CC2)n1)NC(Cc1cc(F)cc(F)c1)c1nc2cc(-c3cc(F)ccc3F)ccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?
The InChIKey is LBBOXGWJOBIJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34F4N6O5S/c41-27-4-10-34(44)33(22-27)26-3-9-32-36(20-26)46-39(50(40(32)52)30-5-7-31(8-6-30)56(53,54)49-13-15-55-16-14-49)37(19-24-17-28(42)21-29(43)18-24)45-38(51)23-48-12-11-35(47-48)25-1-2-25/h3-12,17-18,20-22,25,37H,1-2,13-16,19,23H2,(H,45,51).
What are the key properties of 2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide?
2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide has a molecular weight of 786.81 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylpyrazol-1-yl)-N-[2-(3,5-difluorophenyl)-1-[7-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 146178694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).