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

C35H26Cl2FN7O2 — CID 127033648

IUPAC[4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)c(Cl)c2)n2nc(-c3ccccc3)cc2n1)N1CCN(C(=O)c2cccnc2Nc2ccc(F)cc2)CC1
InChIInChI=1S/C35H26Cl2FN7O2/c36-27-13-8-23(19-28(27)37)31-20-30(41-32-21-29(42-45(31)32)22-5-2-1-3-6-22)35(47)44-17-15-43(16-18-44)34(46)26-7-4-14-39-33(26)40-25-11-9-24(38)10-12-25/h1-14,19-21H,15-18H2,(H,39,40)
InChIKeyZHTQZAHZGNOXAS-UHFFFAOYSA-N
MW666.54 g/mol
LogP7.25
Rot. Bonds6

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

[4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone (PubChem CID 127033648) has the molecular formula C35H26Cl2FN7O2 and a molecular weight of 666.54 g/mol. Its IUPAC name is [4-[7-(3,4-dichlorophenyl)-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-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone
PubChem CID127033648
Molecular FormulaC35H26Cl2FN7O2
Molecular Weight666.54 g/mol
Exact Mass665.15
IUPAC Name[4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)c(Cl)c2)n2nc(-c3ccccc3)cc2n1)N1CCN(C(=O)c2cccnc2Nc2ccc(F)cc2)CC1
InChIInChI=1S/C35H26Cl2FN7O2/c36-27-13-8-23(19-28(27)37)31-20-30(41-32-21-29(42-45(31)32)22-5-2-1-3-6-22)35(47)44-17-15-43(16-18-44)34(46)26-7-4-14-39-33(26)40-25-11-9-24(38)10-12-25/h1-14,19-21H,15-18H2,(H,39,40)
InChIKeyZHTQZAHZGNOXAS-UHFFFAOYSA-N
XLogP7.25
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.54
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(3,4-dichlorophenyl)-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-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone (CID 127033648) is [4-[7-(3,4-dichlorophenyl)-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-dichlorophenyl)-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-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone is O=C(c1cc(-c2ccc(Cl)c(Cl)c2)n2nc(-c3ccccc3)cc2n1)N1CCN(C(=O)c2cccnc2Nc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone?
The InChIKey is ZHTQZAHZGNOXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26Cl2FN7O2/c36-27-13-8-23(19-28(27)37)31-20-30(41-32-21-29(42-45(31)32)22-5-2-1-3-6-22)35(47)44-17-15-43(16-18-44)34(46)26-7-4-14-39-33(26)40-25-11-9-24(38)10-12-25/h1-14,19-21H,15-18H2,(H,39,40).
What are the key properties of [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone?
[4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone has a molecular weight of 666.54 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(4-fluoroanilino)-3-pyridinyl]methanone is sourced from PubChem (CID 127033648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).