7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C51H39F7N12O10 — CID 90916392

IUPAC7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(F)(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)c1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccccc4OC(F)(F)F)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C26H21F3N6O5.C25H18F4N6O5/c1-26(28,29)40-16-4-2-3-14(7-16)10-31-25(38)20-9-19(34-23-17(27)12-32-35(20)23)24(37)30-11-15-5-6-21-18(8-15)33-22(36)13-39-21;26-15-11-32-35-18(24(38)31-10-14-3-1-2-4-19(14)40-25(27,28)29)8-17(34-22(15)35)23(37)30-9-13-5-6-20-16(7-13)33-21(36)12-39-20/h2-9,12H,10-11,13H2,1H3,(H,30,37)(H,31,38)(H,33,36);1-8,11H,9-10,12H2,(H,30,37)(H,31,38)(H,33,36)
InChIKeySSLWXOPLJXLRDR-UHFFFAOYSA-N
MW1112.93 g/mol
LogP6.01
Rot. Bonds15

About 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 90916392) has the molecular formula C51H39F7N12O10 and a molecular weight of 1112.93 g/mol. Its IUPAC name is 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID90916392
Molecular FormulaC51H39F7N12O10
Molecular Weight1112.93 g/mol
Exact Mass1112.28
IUPAC Name7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(F)(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)c1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccccc4OC(F)(F)F)n4ncc(F)c4n3)cc2N1
InChIInChI=1S/C26H21F3N6O5.C25H18F4N6O5/c1-26(28,29)40-16-4-2-3-14(7-16)10-31-25(38)20-9-19(34-23-17(27)12-32-35(20)23)24(37)30-11-15-5-6-21-18(8-15)33-22(36)13-39-21;26-15-11-32-35-18(24(38)31-10-14-3-1-2-4-19(14)40-25(27,28)29)8-17(34-22(15)35)23(37)30-9-13-5-6-20-16(7-13)33-21(36)12-39-20/h2-9,12H,10-11,13H2,1H3,(H,30,37)(H,31,38)(H,33,36);1-8,11H,9-10,12H2,(H,30,37)(H,31,38)(H,33,36)
InChIKeySSLWXOPLJXLRDR-UHFFFAOYSA-N
XLogP6.01
TPSA271.90 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001112.93
LogP ≤ 56.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

3-fluoro-7-N-[[4-(methylsulfonylcarbamoyl)-1-bicyclo[2.2.2]octanyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 12001711
3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 12001966
3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872120
3-fluoro-7-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055581
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055582
7-(4-tert-butyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055583
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[5-oxo-4-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055584
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055852
7-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055854
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25056380
methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 25057678
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

Frequently Asked Questions

What is the IUPAC name of 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 90916392) is 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(F)(F)Oc1cccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)c1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccccc4OC(F)(F)F)n4ncc(F)c4n3)cc2N1.
What is the InChIKey of 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is SSLWXOPLJXLRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O5.C25H18F4N6O5/c1-26(28,29)40-16-4-2-3-14(7-16)10-31-25(38)20-9-19(34-23-17(27)12-32-35(20)23)24(37)30-11-15-5-6-21-18(8-15)33-22(36)13-39-21;26-15-11-32-35-18(24(38)31-10-14-3-1-2-4-19(14)40-25(27,28)29)8-17(34-22(15)35)23(37)30-9-13-5-6-20-16(7-13)33-21(36)12-39-20/h2-9,12H,10-11,13H2,1H3,(H,30,37)(H,31,38)(H,33,36);1-8,11H,9-10,12H2,(H,30,37)(H,31,38)(H,33,36).
What are the key properties of 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 1112.93 g/mol, XLogP of 6.01, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 90916392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).