3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C51H43F3N12O8 — CID 91264536

IUPAC3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)cc1F.Cc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)cc1
InChIInChI=1S/C26H23FN6O4.C25H20F2N6O4/c1-14-4-7-17(8-5-14)15(2)30-25(35)21-11-19(31-23-18(27)13-29-33(21)23)24(34)28-12-16-6-9-22-20(10-16)32(3)26(36)37-22;1-13-3-4-14(7-16(13)26)10-29-24(35)20-9-18(31-22-17(27)12-30-33(20)22)23(34)28-11-15-5-6-21-19(8-15)32(2)25(36)37-21/h4-11,13,15H,12H2,1-3H3,(H,28,34)(H,30,35);3-9,12H,10-11H2,1-2H3,(H,28,34)(H,29,35)/t15-;/m0./s1
InChIKeyOREXSIVZUSHYOE-RSAXXLAASA-N
MW1008.97 g/mol
LogP5.66
Rot. Bonds12

About 3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91264536) has the molecular formula C51H43F3N12O8 and a molecular weight of 1008.97 g/mol. Its IUPAC name is 3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID91264536
Molecular FormulaC51H43F3N12O8
Molecular Weight1008.97 g/mol
Exact Mass1008.33
IUPAC Name3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)cc1F.Cc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)cc1
InChIInChI=1S/C26H23FN6O4.C25H20F2N6O4/c1-14-4-7-17(8-5-14)15(2)30-25(35)21-11-19(31-23-18(27)13-29-33(21)23)24(34)28-12-16-6-9-22-20(10-16)32(3)26(36)37-22;1-13-3-4-14(7-16(13)26)10-29-24(35)20-9-18(31-22-17(27)12-30-33(20)22)23(34)28-11-15-5-6-21-19(8-15)32(2)25(36)37-21/h4-11,13,15H,12H2,1-3H3,(H,28,34)(H,30,35);3-9,12H,10-11H2,1-2H3,(H,28,34)(H,29,35)/t15-;/m0./s1
InChIKeyOREXSIVZUSHYOE-RSAXXLAASA-N
XLogP5.66
TPSA247.06 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.97
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze 3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 91264536) is 3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)cc1F.Cc1ccc([C@H](C)NC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)cc1.
What is the InChIKey of 3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is OREXSIVZUSHYOE-RSAXXLAASA-N. The full InChI is InChI=1S/C26H23FN6O4.C25H20F2N6O4/c1-14-4-7-17(8-5-14)15(2)30-25(35)21-11-19(31-23-18(27)13-29-33(21)23)24(34)28-12-16-6-9-22-20(10-16)32(3)26(36)37-22;1-13-3-4-14(7-16(13)26)10-29-24(35)20-9-18(31-22-17(27)12-30-33(20)22)23(34)28-11-15-5-6-21-19(8-15)32(2)25(36)37-21/h4-11,13,15H,12H2,1-3H3,(H,28,34)(H,30,35);3-9,12H,10-11H2,1-2H3,(H,28,34)(H,29,35)/t15-;/m0./s1.
What are the key properties of 3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 1008.97 g/mol, XLogP of 5.66, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-N-[(3-fluoro-4-methylphenyl)methyl]-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-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 91264536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).