6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline

C40H29FN4S — CID 68813334

IUPAC6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)C3C=CC=CC3)cc2-c2ccc3ncnc(-c4cccs4)c3c2)cc1
InChIInChI=1S/C40H29FN4S/c41-33-21-18-28(19-22-33)38-35(29-20-23-36-34(25-29)39(43-27-42-36)37-17-10-24-46-37)26-45(44-38)40(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32/h1-15,17-27,32H,16H2
InChIKeyDPNRPSAPASBXPK-UHFFFAOYSA-N
MW616.77 g/mol
LogP9.95
Rot. Bonds7

About 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline

6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline (PubChem CID 68813334) has the molecular formula C40H29FN4S and a molecular weight of 616.77 g/mol. Its IUPAC name is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline.

Molecular Properties

Compound Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline
PubChem CID68813334
Molecular FormulaC40H29FN4S
Molecular Weight616.77 g/mol
Exact Mass616.21
IUPAC Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline
SMILESFc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)C3C=CC=CC3)cc2-c2ccc3ncnc(-c4cccs4)c3c2)cc1
InChIInChI=1S/C40H29FN4S/c41-33-21-18-28(19-22-33)38-35(29-20-23-36-34(25-29)39(43-27-42-36)37-17-10-24-46-37)26-45(44-38)40(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32/h1-15,17-27,32H,16H2
InChIKeyDPNRPSAPASBXPK-UHFFFAOYSA-N
XLogP9.95
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline?
The IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline (CID 68813334) is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline.
What is the SMILES notation for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline?
The canonical SMILES for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline is Fc1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)C3C=CC=CC3)cc2-c2ccc3ncnc(-c4cccs4)c3c2)cc1.
What is the InChIKey of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline?
The InChIKey is DPNRPSAPASBXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29FN4S/c41-33-21-18-28(19-22-33)38-35(29-20-23-36-34(25-29)39(43-27-42-36)37-17-10-24-46-37)26-45(44-38)40(30-11-4-1-5-12-30,31-13-6-2-7-14-31)32-15-8-3-9-16-32/h1-15,17-27,32H,16H2.
What are the key properties of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline?
6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline has a molecular weight of 616.77 g/mol, XLogP of 9.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]-3-(4-fluorophenyl)pyrazol-4-yl]-4-thiophen-2-ylquinazoline is sourced from PubChem (CID 68813334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).