[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone

C37H32FN7O4 — CID 127033358

IUPAC[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4ccc(F)cc4)CC3)nc3cc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C37H32FN7O4/c1-48-32-15-10-25(21-33(32)49-2)31-22-30(41-34-23-29(42-45(31)34)24-7-4-3-5-8-24)37(47)44-19-17-43(18-20-44)36(46)28-9-6-16-39-35(28)40-27-13-11-26(38)12-14-27/h3-16,21-23H,17-20H2,1-2H3,(H,39,40)
InChIKeyCEESQTRNIWUDFM-UHFFFAOYSA-N
MW657.71 g/mol
LogP5.96
Rot. Bonds8

About [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone

[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone (PubChem CID 127033358) has the molecular formula C37H32FN7O4 and a molecular weight of 657.71 g/mol. Its IUPAC name is [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone
PubChem CID127033358
Molecular FormulaC37H32FN7O4
Molecular Weight657.71 g/mol
Exact Mass657.25
IUPAC Name[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4ccc(F)cc4)CC3)nc3cc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C37H32FN7O4/c1-48-32-15-10-25(21-33(32)49-2)31-22-30(41-34-23-29(42-45(31)34)24-7-4-3-5-8-24)37(47)44-19-17-43(18-20-44)36(46)28-9-6-16-39-35(28)40-27-13-11-26(38)12-14-27/h3-16,21-23H,17-20H2,1-2H3,(H,39,40)
InChIKeyCEESQTRNIWUDFM-UHFFFAOYSA-N
XLogP5.96
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.71
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone?
The IUPAC name of [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone (CID 127033358) is [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone.
What is the SMILES notation for [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone?
The canonical SMILES for [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccnc4Nc4ccc(F)cc4)CC3)nc3cc(-c4ccccc4)nn23)cc1OC.
What is the InChIKey of [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone?
The InChIKey is CEESQTRNIWUDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN7O4/c1-48-32-15-10-25(21-33(32)49-2)31-22-30(41-34-23-29(42-45(31)34)24-7-4-3-5-8-24)37(47)44-19-17-43(18-20-44)36(46)28-9-6-16-39-35(28)40-27-13-11-26(38)12-14-27/h3-16,21-23H,17-20H2,1-2H3,(H,39,40).
What are the key properties of [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone?
[4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone has a molecular weight of 657.71 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(3,4-dimethoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone is sourced from PubChem (CID 127033358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).