4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide

C26H26F2N6O2 — CID 138591156

IUPAC4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide
SMILESCn1ncc(-c2ccc3cnc(NC(=O)c4ccc(OC(F)F)cc4)nc3c2)c1CN1CCCCC1
InChIInChI=1S/C26H26F2N6O2/c1-33-23(16-34-11-3-2-4-12-34)21(15-30-33)18-5-6-19-14-29-26(31-22(19)13-18)32-24(35)17-7-9-20(10-8-17)36-25(27)28/h5-10,13-15,25H,2-4,11-12,16H2,1H3,(H,29,31,32,35)
InChIKeyHSURKGQMEPPOFU-UHFFFAOYSA-N
MW492.53 g/mol
LogP4.87
Rot. Bonds7

About 4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide

4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide (PubChem CID 138591156) has the molecular formula C26H26F2N6O2 and a molecular weight of 492.53 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide
PubChem CID138591156
Molecular FormulaC26H26F2N6O2
Molecular Weight492.53 g/mol
Exact Mass492.21
IUPAC Name4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide
SMILESCn1ncc(-c2ccc3cnc(NC(=O)c4ccc(OC(F)F)cc4)nc3c2)c1CN1CCCCC1
InChIInChI=1S/C26H26F2N6O2/c1-33-23(16-34-11-3-2-4-12-34)21(15-30-33)18-5-6-19-14-29-26(31-22(19)13-18)32-24(35)17-7-9-20(10-8-17)36-25(27)28/h5-10,13-15,25H,2-4,11-12,16H2,1H3,(H,29,31,32,35)
InChIKeyHSURKGQMEPPOFU-UHFFFAOYSA-N
XLogP4.87
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide (CID 138591156) is 4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide is Cn1ncc(-c2ccc3cnc(NC(=O)c4ccc(OC(F)F)cc4)nc3c2)c1CN1CCCCC1.
What is the InChIKey of 4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide?
The InChIKey is HSURKGQMEPPOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O2/c1-33-23(16-34-11-3-2-4-12-34)21(15-30-33)18-5-6-19-14-29-26(31-22(19)13-18)32-24(35)17-7-9-20(10-8-17)36-25(27)28/h5-10,13-15,25H,2-4,11-12,16H2,1H3,(H,29,31,32,35).
What are the key properties of 4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide?
4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide has a molecular weight of 492.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[7-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]quinazolin-2-yl]benzamide is sourced from PubChem (CID 138591156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).