7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C52H50F4N14O9 — CID 91452829

IUPAC7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(F)(F)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cn1.CN(C)C(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)CC1
InChIInChI=1S/C27H30FN7O5.C25H20F3N7O4/c1-34(2)27(39)17-6-3-15(4-7-17)11-30-26(38)21-10-20(33-24-18(28)13-31-35(21)24)25(37)29-12-16-5-8-22-19(9-16)32-23(36)14-40-22;1-25(27,28)20-5-3-14(9-29-20)10-31-24(38)18-7-17(34-22-15(26)11-32-35(18)22)23(37)30-8-13-2-4-19-16(6-13)33-21(36)12-39-19/h5,8-10,13,15,17H,3-4,6-7,11-12,14H2,1-2H3,(H,29,37)(H,30,38)(H,32,36);2-7,9,11H,8,10,12H2,1H3,(H,30,37)(H,31,38)(H,33,36)
InChIKeyNYQLXTAVUQXGMO-UHFFFAOYSA-N
MW1091.05 g/mol
LogP4.32
Rot. Bonds14

About 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91452829) has the molecular formula C52H50F4N14O9 and a molecular weight of 1091.05 g/mol. Its IUPAC name is 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID91452829
Molecular FormulaC52H50F4N14O9
Molecular Weight1091.05 g/mol
Exact Mass1090.38
IUPAC Name7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(F)(F)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cn1.CN(C)C(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)CC1
InChIInChI=1S/C27H30FN7O5.C25H20F3N7O4/c1-34(2)27(39)17-6-3-15(4-7-17)11-30-26(38)21-10-20(33-24-18(28)13-31-35(21)24)25(37)29-12-16-5-8-22-19(9-16)32-23(36)14-40-22;1-25(27,28)20-5-3-14(9-29-20)10-31-24(38)18-7-17(34-22-15(26)11-32-35(18)22)23(37)30-8-13-2-4-19-16(6-13)33-21(36)12-39-19/h5,8-10,13,15,17H,3-4,6-7,11-12,14H2,1-2H3,(H,29,37)(H,30,38)(H,32,36);2-7,9,11H,8,10,12H2,1H3,(H,30,37)(H,31,38)(H,33,36)
InChIKeyNYQLXTAVUQXGMO-UHFFFAOYSA-N
XLogP4.32
TPSA286.64 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.05
LogP ≤ 54.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

2-(2-(2-(4-(4-Amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)ethoxy)ethoxy)-N-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)acetamide
CID 138108326
N-[6-(2,2-difluoroethoxy)-2-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166536732
N-[2-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-oxo-6-propan-2-yloxy-3H-isoindol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170740913
N-[6-[1-[[1-[4-(2,6-dioxopiperidin-3-yl)-3-fluorophenyl]piperidin-4-yl]methyl]piperidin-4-yl]-7-oxo-2-propan-2-yloxy-5H-pyrrolo[3,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170740953
5-[4-[5-[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-2-pyridinyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172872433
2-[2-[2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide
CID 171358075
5-[4-[2-[5-[[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172872431
2-[2-[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide
CID 177638072
2-[2-[2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide
CID 177638209
2-[2-[2-[4-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]piperazin-1-yl]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide
CID 177638435
2-[2-[4-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]acetamide
CID 177639079
US20240368194, Example 60
CID 167439832

Frequently Asked Questions

What is the IUPAC name of 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 91452829) is 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(F)(F)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)cn1.CN(C)C(=O)C1CCC(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3c(F)cnn23)CC1.
What is the InChIKey of 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is NYQLXTAVUQXGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O5.C25H20F3N7O4/c1-34(2)27(39)17-6-3-15(4-7-17)11-30-26(38)21-10-20(33-24-18(28)13-31-35(21)24)25(37)29-12-16-5-8-22-19(9-16)32-23(36)14-40-22;1-25(27,28)20-5-3-14(9-29-20)10-31-24(38)18-7-17(34-22-15(26)11-32-35(18)22)23(37)30-8-13-2-4-19-16(6-13)33-21(36)12-39-19/h5,8-10,13,15,17H,3-4,6-7,11-12,14H2,1-2H3,(H,29,37)(H,30,38)(H,32,36);2-7,9,11H,8,10,12H2,1H3,(H,30,37)(H,31,38)(H,33,36).
What are the key properties of 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 1091.05 g/mol, XLogP of 4.32, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(dimethylcarbamoyl)cyclohexyl]methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 91452829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).