3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide

C26H25F2N5O3 — CID 164572167

IUPAC3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1cccc(Cn2cnc3cc(-c4cn[nH]c4C(F)F)ccc3c2=O)c1
InChIInChI=1S/C26H25F2N5O3/c27-24(28)23-21(13-31-32-23)18-4-5-20-22(11-18)30-15-33(26(20)35)14-17-2-1-3-19(10-17)25(34)29-12-16-6-8-36-9-7-16/h1-5,10-11,13,15-16,24H,6-9,12,14H2,(H,29,34)(H,31,32)
InChIKeyNHRYGAWQOBKWTE-UHFFFAOYSA-N
MW493.51 g/mol
LogP3.93
Rot. Bonds7

About 3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide

3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide (PubChem CID 164572167) has the molecular formula C26H25F2N5O3 and a molecular weight of 493.51 g/mol. Its IUPAC name is 3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide
PubChem CID164572167
Molecular FormulaC26H25F2N5O3
Molecular Weight493.51 g/mol
Exact Mass493.19
IUPAC Name3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide
SMILESO=C(NCC1CCOCC1)c1cccc(Cn2cnc3cc(-c4cn[nH]c4C(F)F)ccc3c2=O)c1
InChIInChI=1S/C26H25F2N5O3/c27-24(28)23-21(13-31-32-23)18-4-5-20-22(11-18)30-15-33(26(20)35)14-17-2-1-3-19(10-17)25(34)29-12-16-6-8-36-9-7-16/h1-5,10-11,13,15-16,24H,6-9,12,14H2,(H,29,34)(H,31,32)
InChIKeyNHRYGAWQOBKWTE-UHFFFAOYSA-N
XLogP3.93
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide (CID 164572167) is 3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide is O=C(NCC1CCOCC1)c1cccc(Cn2cnc3cc(-c4cn[nH]c4C(F)F)ccc3c2=O)c1.
What is the InChIKey of 3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is NHRYGAWQOBKWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O3/c27-24(28)23-21(13-31-32-23)18-4-5-20-22(11-18)30-15-33(26(20)35)14-17-2-1-3-19(10-17)25(34)29-12-16-6-8-36-9-7-16/h1-5,10-11,13,15-16,24H,6-9,12,14H2,(H,29,34)(H,31,32).
What are the key properties of 3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide?
3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 493.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-(difluoromethyl)-1H-pyrazol-4-yl]-4-oxoquinazolin-3-yl]methyl]-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 164572167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).