5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile

C41H34FN7 — CID 68811948

IUPAC5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(N2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)C6C=CC=CC6)c5)cc34)CC2)ccc1F
InChIInChI=1S/C41H34FN7/c42-38-18-17-36(24-31(38)26-43)47-20-22-48(23-21-47)40-37-25-30(16-19-39(37)44-29-45-40)32-27-46-49(28-32)41(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-14,16-19,24-25,27-29,35H,15,20-23H2
InChIKeyYCYMZNNCWXGHPK-UHFFFAOYSA-N
MW643.77 g/mol
LogP7.75
Rot. Bonds7

About 5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile

5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile (PubChem CID 68811948) has the molecular formula C41H34FN7 and a molecular weight of 643.77 g/mol. Its IUPAC name is 5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile
PubChem CID68811948
Molecular FormulaC41H34FN7
Molecular Weight643.77 g/mol
Exact Mass643.29
IUPAC Name5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(N2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)C6C=CC=CC6)c5)cc34)CC2)ccc1F
InChIInChI=1S/C41H34FN7/c42-38-18-17-36(24-31(38)26-43)47-20-22-48(23-21-47)40-37-25-30(16-19-39(37)44-29-45-40)32-27-46-49(28-32)41(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-14,16-19,24-25,27-29,35H,15,20-23H2
InChIKeyYCYMZNNCWXGHPK-UHFFFAOYSA-N
XLogP7.75
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile (CID 68811948) is 5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile is N#Cc1cc(N2CCN(c3ncnc4ccc(-c5cnn(C(c6ccccc6)(c6ccccc6)C6C=CC=CC6)c5)cc34)CC2)ccc1F.
What is the InChIKey of 5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile?
The InChIKey is YCYMZNNCWXGHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34FN7/c42-38-18-17-36(24-31(38)26-43)47-20-22-48(23-21-47)40-37-25-30(16-19-39(37)44-29-45-40)32-27-46-49(28-32)41(33-10-4-1-5-11-33,34-12-6-2-7-13-34)35-14-8-3-9-15-35/h1-14,16-19,24-25,27-29,35H,15,20-23H2.
What are the key properties of 5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile?
5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile has a molecular weight of 643.77 g/mol, XLogP of 7.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 68811948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).