7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C26H27FN6O4 — CID 59460639

IUPAC7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(CC4)CC5)n4ncc(F)c4n3)cc21
InChIInChI=1S/C26H27FN6O4/c1-32-19-10-16(2-3-21(19)37-25(32)36)12-28-23(34)18-11-20(33-22(31-18)17(27)13-30-33)24(35)29-14-26-7-4-15(5-8-26)6-9-26/h2-3,10-11,13,15H,4-9,12,14H2,1H3,(H,28,34)(H,29,35)
InChIKeyUMCQXTOXPDLBLL-UHFFFAOYSA-N
MW506.54 g/mol
LogP2.94
Rot. Bonds6

About 7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59460639) has the molecular formula C26H27FN6O4 and a molecular weight of 506.54 g/mol. Its IUPAC name is 7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59460639
Molecular FormulaC26H27FN6O4
Molecular Weight506.54 g/mol
Exact Mass506.21
IUPAC Name7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(CC4)CC5)n4ncc(F)c4n3)cc21
InChIInChI=1S/C26H27FN6O4/c1-32-19-10-16(2-3-21(19)37-25(32)36)12-28-23(34)18-11-20(33-22(31-18)17(27)13-30-33)24(35)29-14-26-7-4-15(5-8-26)6-9-26/h2-3,10-11,13,15H,4-9,12,14H2,1H3,(H,28,34)(H,29,35)
InChIKeyUMCQXTOXPDLBLL-UHFFFAOYSA-N
XLogP2.94
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.54
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59460639) is 7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCC45CCC(CC4)CC5)n4ncc(F)c4n3)cc21.
What is the InChIKey of 7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is UMCQXTOXPDLBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4/c1-32-19-10-16(2-3-21(19)37-25(32)36)12-28-23(34)18-11-20(33-22(31-18)17(27)13-30-33)24(35)29-14-26-7-4-15(5-8-26)6-9-26/h2-3,10-11,13,15H,4-9,12,14H2,1H3,(H,28,34)(H,29,35).
What are the key properties of 7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 506.54 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-(1-bicyclo[2.2.2]octanylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59460639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).