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

C51H42F4N12O10 — CID 91214509

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

7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 91214509) has the molecular formula C51H42F4N12O10 and a molecular weight of 1058.96 g/mol. Its IUPAC name is 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

• Compound Name: 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• PubChem CID: 91214509
• Molecular Formula: C51H42F4N12O10
• Molecular Weight: 1058.96 g/mol
• Exact Mass: 1058.31
• IUPAC Name: 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
• SMILES: CC(F)(F)Oc1ccccc1CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(OC(F)F)cc4)n4nccc4n3)cc2N1
• InChI: InChI=1S/C26H22F2N6O5.C25H20F2N6O5/c1-26(27,28)39-20-5-3-2-4-16(20)13-30-25(37)19-11-18(32-22-8-9-31-34(19)22)24(36)29-12-15-6-7-21-17(10-15)33-23(35)14-38-21;26-25(27)38-16-4-1-14(2-5-16)11-29-24(36)19-10-18(31-21-7-8-30-33(19)21)23(35)28-12-15-3-6-20-17(9-15)32-22(34)13-37-20/h2-11H,12-14H2,1H3,(H,29,36)(H,30,37)(H,33,35);1-10,25H,11-13H2,(H,28,35)(H,29,36)(H,32,34)
• InChIKey: RGJVUNGKTNCZOD-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 271.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1058.96
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-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-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 91214509) is 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-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-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-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-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(F)(F)Oc1ccccc1CNC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(OC(F)F)cc4)n4nccc4n3)cc2N1.

What is the InChIKey of 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

The InChIKey is RGJVUNGKTNCZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O5.C25H20F2N6O5/c1-26(27,28)39-20-5-3-2-4-16(20)13-30-25(37)19-11-18(32-22-8-9-31-34(19)22)24(36)29-12-15-6-7-21-17(10-15)33-23(35)14-38-21;26-25(27)38-16-4-1-14(2-5-16)11-29-24(36)19-10-18(31-21-7-8-30-33(19)21)23(35)28-12-15-3-6-20-17(9-15)32-22(34)13-37-20/h2-11H,12-14H2,1H3,(H,29,36)(H,30,37)(H,33,35);1-10,25H,11-13H2,(H,28,35)(H,29,36)(H,32,34).

What are the key properties of 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?

7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 1058.96 g/mol, XLogP of 5.43, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[[2-(1,1-difluoroethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[[4-(difluoromethoxy)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 91214509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).