N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide

C26H19F2N5O2 — CID 155594116

IUPACN-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide
SMILESO=C(NCc1c(F)cccc1F)c1ccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)cc1
InChIInChI=1S/C26H19F2N5O2/c27-22-2-1-3-23(28)21(22)13-29-25(34)17-6-4-16(5-7-17)14-33-15-30-24-9-8-18(10-20(24)26(33)35)19-11-31-32-12-19/h1-12,15H,13-14H2,(H,29,34)(H,31,32)
InChIKeyRZEDZRWBMRVNNP-UHFFFAOYSA-N
MW471.47 g/mol
LogP4.04
Rot. Bonds6

About N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide

N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide (PubChem CID 155594116) has the molecular formula C26H19F2N5O2 and a molecular weight of 471.47 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide
PubChem CID155594116
Molecular FormulaC26H19F2N5O2
Molecular Weight471.47 g/mol
Exact Mass471.15
IUPAC NameN-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide
SMILESO=C(NCc1c(F)cccc1F)c1ccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)cc1
InChIInChI=1S/C26H19F2N5O2/c27-22-2-1-3-23(28)21(22)13-29-25(34)17-6-4-16(5-7-17)14-33-15-30-24-9-8-18(10-20(24)26(33)35)19-11-31-32-12-19/h1-12,15H,13-14H2,(H,29,34)(H,31,32)
InChIKeyRZEDZRWBMRVNNP-UHFFFAOYSA-N
XLogP4.04
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide (CID 155594116) is N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide is O=C(NCc1c(F)cccc1F)c1ccc(Cn2cnc3ccc(-c4cn[nH]c4)cc3c2=O)cc1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide?
The InChIKey is RZEDZRWBMRVNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O2/c27-22-2-1-3-23(28)21(22)13-29-25(34)17-6-4-16(5-7-17)14-33-15-30-24-9-8-18(10-20(24)26(33)35)19-11-31-32-12-19/h1-12,15H,13-14H2,(H,29,34)(H,31,32).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide?
N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide has a molecular weight of 471.47 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-4-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide is sourced from PubChem (CID 155594116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).