7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C45H41F2N13O8 — CID 90698584

IUPAC7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(C)NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2ccnn12.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(C(C)(F)F)n4)n4nccc4n3)cc21
InChIInChI=1S/C25H21F2N7O4.C20H20N6O4/c1-25(26,27)20-5-3-4-15(31-20)13-29-23(36)18-11-16(32-21-8-9-30-34(18)21)22(35)28-12-14-6-7-19-17(10-14)33(2)24(37)38-19;1-11(2)23-19(28)15-9-13(24-17-6-7-22-26(15)17)18(27)21-10-12-4-5-16-14(8-12)25(3)20(29)30-16/h3-11H,12-13H2,1-2H3,(H,28,35)(H,29,36);4-9,11H,10H2,1-3H3,(H,21,27)(H,23,28)
InChIKeySEJSXYZMLZMFPN-UHFFFAOYSA-N
MW929.90 g/mol
LogP3.78
Rot. Bonds12

About 7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 90698584) has the molecular formula C45H41F2N13O8 and a molecular weight of 929.90 g/mol. Its IUPAC name is 7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID90698584
Molecular FormulaC45H41F2N13O8
Molecular Weight929.90 g/mol
Exact Mass929.32
IUPAC Name7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(C)NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2ccnn12.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(C(C)(F)F)n4)n4nccc4n3)cc21
InChIInChI=1S/C25H21F2N7O4.C20H20N6O4/c1-25(26,27)20-5-3-4-15(31-20)13-29-23(36)18-11-16(32-21-8-9-30-34(18)21)22(35)28-12-14-6-7-19-17(10-14)33(2)24(37)38-19;1-11(2)23-19(28)15-9-13(24-17-6-7-22-26(15)17)18(27)21-10-12-4-5-16-14(8-12)25(3)20(29)30-16/h3-11H,12-13H2,1-2H3,(H,28,35)(H,29,36);4-9,11H,10H2,1-3H3,(H,21,27)(H,23,28)
InChIKeySEJSXYZMLZMFPN-UHFFFAOYSA-N
XLogP3.78
TPSA259.95 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.90
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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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 60
CID 167439832
US20240368194, Example 13
CID 167439846
US20240368194, Example 61
CID 167439852
US20240368194, Example 33
CID 172494536
US20240368194, Example 59
CID 172494589
US20240368194, Example 36
CID 172494616
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
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

Frequently Asked Questions

What is the IUPAC name of 7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 90698584) is 7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(C)NC(=O)c1cc(C(=O)NCc2ccc3oc(=O)n(C)c3c2)nc2ccnn12.Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)NCc4cccc(C(C)(F)F)n4)n4nccc4n3)cc21.
What is the InChIKey of 7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is SEJSXYZMLZMFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O4.C20H20N6O4/c1-25(26,27)20-5-3-4-15(31-20)13-29-23(36)18-11-16(32-21-8-9-30-34(18)21)22(35)28-12-14-6-7-19-17(10-14)33(2)24(37)38-19;1-11(2)23-19(28)15-9-13(24-17-6-7-22-26(15)17)18(27)21-10-12-4-5-16-14(8-12)25(3)20(29)30-16/h3-11H,12-13H2,1-2H3,(H,28,35)(H,29,36);4-9,11H,10H2,1-3H3,(H,21,27)(H,23,28).
What are the key properties of 7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 929.90 g/mol, XLogP of 3.78, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[6-(1,1-difluoroethyl)-2-pyridinyl]methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-7-N-propan-2-ylpyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 90698584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).