7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C51H48F2N14O9 — CID 91206939

IUPAC7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)c(C(N)=O)c1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NC[C@@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc21
InChIInChI=1S/C26H22FN7O5.C25H26FN7O4/c1-13-3-5-15(16(7-13)22(28)35)11-30-25(37)20-9-18(32-23-17(27)12-31-34(20)23)24(36)29-10-14-4-6-21-19(8-14)33(2)26(38)39-21;1-31-19-8-14(2-3-21(19)37-25(31)36)10-27-23(34)18-9-20(33-22(30-18)17(26)12-29-33)24(35)28-11-16-13-32-6-4-15(16)5-7-32/h3-9,12H,10-11H2,1-2H3,(H2,28,35)(H,29,36)(H,30,37);2-3,8-9,12,15-16H,4-7,10-11,13H2,1H3,(H,27,34)(H,28,35)/t;16-/m.1/s1
InChIKeyJCKCEDAKQCRKBQ-QSNIKYNRSA-N
MW1039.03 g/mol
LogP2.90
Rot. Bonds13

About 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91206939) has the molecular formula C51H48F2N14O9 and a molecular weight of 1039.03 g/mol. Its IUPAC name is 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-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-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID91206939
Molecular FormulaC51H48F2N14O9
Molecular Weight1039.03 g/mol
Exact Mass1038.37
IUPAC Name7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)c(C(N)=O)c1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NC[C@@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc21
InChIInChI=1S/C26H22FN7O5.C25H26FN7O4/c1-13-3-5-15(16(7-13)22(28)35)11-30-25(37)20-9-18(32-23-17(27)12-31-34(20)23)24(36)29-10-14-4-6-21-19(8-14)33(2)26(38)39-21;1-31-19-8-14(2-3-21(19)37-25(31)36)10-27-23(34)18-9-20(33-22(30-18)17(26)12-29-33)24(35)28-11-16-13-32-6-4-15(16)5-7-32/h3-9,12H,10-11H2,1-2H3,(H2,28,35)(H,29,36)(H,30,37);2-3,8-9,12,15-16H,4-7,10-11,13H2,1H3,(H,27,34)(H,28,35)/t;16-/m.1/s1
InChIKeyJCKCEDAKQCRKBQ-QSNIKYNRSA-N
XLogP2.90
TPSA293.39 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.03
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-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-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-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-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 91206939) is 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-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-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-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-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4oc(=O)n(C)c4c3)nc3c(F)cnn23)c(C(N)=O)c1.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NC[C@@H]4CN5CCC4CC5)n4ncc(F)c4n3)cc21.
What is the InChIKey of 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-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 JCKCEDAKQCRKBQ-QSNIKYNRSA-N. The full InChI is InChI=1S/C26H22FN7O5.C25H26FN7O4/c1-13-3-5-15(16(7-13)22(28)35)11-30-25(37)20-9-18(32-23-17(27)12-31-34(20)23)24(36)29-10-14-4-6-21-19(8-14)33(2)26(38)39-21;1-31-19-8-14(2-3-21(19)37-25(31)36)10-27-23(34)18-9-20(33-22(30-18)17(26)12-29-33)24(35)28-11-16-13-32-6-4-15(16)5-7-32/h3-9,12H,10-11H2,1-2H3,(H2,28,35)(H,29,36)(H,30,37);2-3,8-9,12,15-16H,4-7,10-11,13H2,1H3,(H,27,34)(H,28,35)/t;16-/m.1/s1.
What are the key properties of 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-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 1039.03 g/mol, XLogP of 2.90, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(2-carbamoyl-4-methylphenyl)methyl]-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 91206939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).