7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C48H36F5N13O8 — CID 90973178

IUPAC7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccccc4)n4ncc(F)c4n3)cc21.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccnc(C(F)(F)F)c4)n4ncc(F)c4n3)cc21
InChIInChI=1S/C24H17F4N7O4.C24H19FN6O4/c1-34-16-6-12(2-3-18(16)39-23(34)38)9-30-21(36)15-8-17(35-20(33-15)14(25)11-32-35)22(37)31-10-13-4-5-29-19(7-13)24(26,27)28;1-30-18-9-15(7-8-20(18)35-24(30)34)12-26-22(32)17-10-19(31-21(29-17)16(25)13-28-31)23(33)27-11-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,30,36)(H,31,37);2-10,13H,11-12H2,1H3,(H,26,32)(H,27,33)
InChIKeySVCIFCURXSSGLP-UHFFFAOYSA-N
MW1017.89 g/mol
LogP4.76
Rot. Bonds12

About 7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 90973178) has the molecular formula C48H36F5N13O8 and a molecular weight of 1017.89 g/mol. Its IUPAC name is 7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID90973178
Molecular FormulaC48H36F5N13O8
Molecular Weight1017.89 g/mol
Exact Mass1017.27
IUPAC Name7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccccc4)n4ncc(F)c4n3)cc21.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccnc(C(F)(F)F)c4)n4ncc(F)c4n3)cc21
InChIInChI=1S/C24H17F4N7O4.C24H19FN6O4/c1-34-16-6-12(2-3-18(16)39-23(34)38)9-30-21(36)15-8-17(35-20(33-15)14(25)11-32-35)22(37)31-10-13-4-5-29-19(7-13)24(26,27)28;1-30-18-9-15(7-8-20(18)35-24(30)34)12-26-22(32)17-10-19(31-21(29-17)16(25)13-28-31)23(33)27-11-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,30,36)(H,31,37);2-10,13H,11-12H2,1H3,(H,26,32)(H,27,33)
InChIKeySVCIFCURXSSGLP-UHFFFAOYSA-N
XLogP4.76
TPSA259.95 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.89
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

US9580432, Example P-l
CID 137528697
Methyl 4-[6-(2-amino-1,3-benzoxazol-5-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 70798593
US20240368194, Example 33
CID 172494536
US20240368194, Example 36
CID 172494616
7-N-[(4-fluorophenyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872243
5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872366
methyl 4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59254371
4-[[[3-fluoro-5-(4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 59254388
methyl 4-[[[3-fluoro-5-(4H-imidazo[2,1-c][1,4]benzoxazin-8-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
CID 59254397
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
7-N-[(4-acetylcyclohexyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460645
3-fluoro-7-N-[(2-methylpyrimidin-4-yl)methyl]-5-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460647

Frequently Asked Questions

What is the IUPAC name of 7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 90973178) is 7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccccc4)n4ncc(F)c4n3)cc21.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4ccnc(C(F)(F)F)c4)n4ncc(F)c4n3)cc21.
What is the InChIKey of 7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is SVCIFCURXSSGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N7O4.C24H19FN6O4/c1-34-16-6-12(2-3-18(16)39-23(34)38)9-30-21(36)15-8-17(35-20(33-15)14(25)11-32-35)22(37)31-10-13-4-5-29-19(7-13)24(26,27)28;1-30-18-9-15(7-8-20(18)35-24(30)34)12-26-22(32)17-10-19(31-21(29-17)16(25)13-28-31)23(33)27-11-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H,30,36)(H,31,37);2-10,13H,11-12H2,1H3,(H,26,32)(H,27,33).
What are the key properties of 7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 1017.89 g/mol, XLogP of 4.76, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-benzyl-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 90973178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).