7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C23H18F3N5O4S — CID 59462563

IUPAC7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3c(F)cnn23)s1
InChIInChI=1S/C23H18F3N5O4S/c1-12(32)19-6-5-15(36-19)10-28-22(34)18-8-17(30-20-16(24)11-29-31(18)20)21(33)27-9-13-3-2-4-14(7-13)35-23(25)26/h2-8,11,23H,9-10H2,1H3,(H,27,33)(H,28,34)
InChIKeyMXULRXJDJLUFEU-UHFFFAOYSA-N
MW517.49 g/mol
LogP3.59
Rot. Bonds9

About 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59462563) has the molecular formula C23H18F3N5O4S and a molecular weight of 517.49 g/mol. Its IUPAC name is 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59462563
Molecular FormulaC23H18F3N5O4S
Molecular Weight517.49 g/mol
Exact Mass517.10
IUPAC Name7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3c(F)cnn23)s1
InChIInChI=1S/C23H18F3N5O4S/c1-12(32)19-6-5-15(36-19)10-28-22(34)18-8-17(30-20-16(24)11-29-31(18)20)21(33)27-9-13-3-2-4-14(7-13)35-23(25)26/h2-8,11,23H,9-10H2,1H3,(H,27,33)(H,28,34)
InChIKeyMXULRXJDJLUFEU-UHFFFAOYSA-N
XLogP3.59
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59462563) is 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3cccc(OC(F)F)c3)nc3c(F)cnn23)s1.
What is the InChIKey of 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is MXULRXJDJLUFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O4S/c1-12(32)19-6-5-15(36-19)10-28-22(34)18-8-17(30-20-16(24)11-29-31(18)20)21(33)27-9-13-3-2-4-14(7-13)35-23(25)26/h2-8,11,23H,9-10H2,1H3,(H,27,33)(H,28,34).
What are the key properties of 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 517.49 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(5-acetylthiophen-2-yl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59462563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).