7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C23H16F5N5O4S — CID 59461238

IUPAC7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(OC(F)(F)F)c3)nc3c(F)cnn23)s1
InChIInChI=1S/C23H16F5N5O4S/c1-11(34)19-5-3-13(38-19)9-30-22(36)17-7-16(32-20-15(25)10-31-33(17)20)21(35)29-8-12-2-4-14(24)18(6-12)37-23(26,27)28/h2-7,10H,8-9H2,1H3,(H,29,35)(H,30,36)
InChIKeyBTRAUCBCBIHBOL-UHFFFAOYSA-N
MW553.47 g/mol
LogP4.03
Rot. Bonds8

About 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461238) has the molecular formula C23H16F5N5O4S and a molecular weight of 553.47 g/mol. Its IUPAC name is 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461238
Molecular FormulaC23H16F5N5O4S
Molecular Weight553.47 g/mol
Exact Mass553.08
IUPAC Name7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(OC(F)(F)F)c3)nc3c(F)cnn23)s1
InChIInChI=1S/C23H16F5N5O4S/c1-11(34)19-5-3-13(38-19)9-30-22(36)17-7-16(32-20-15(25)10-31-33(17)20)21(35)29-8-12-2-4-14(24)18(6-12)37-23(26,27)28/h2-7,10H,8-9H2,1H3,(H,29,35)(H,30,36)
InChIKeyBTRAUCBCBIHBOL-UHFFFAOYSA-N
XLogP4.03
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 54.03
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]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461238) is 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(OC(F)(F)F)c3)nc3c(F)cnn23)s1.
What is the InChIKey of 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is BTRAUCBCBIHBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N5O4S/c1-11(34)19-5-3-13(38-19)9-30-22(36)17-7-16(32-20-15(25)10-31-33(17)20)21(35)29-8-12-2-4-14(24)18(6-12)37-23(26,27)28/h2-7,10H,8-9H2,1H3,(H,29,35)(H,30,36).
What are the key properties of 7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(5-acetylthiophen-2-yl)methyl]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 553.47 g/mol, XLogP of 4.03, 8 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]-3-fluoro-5-N-[[4-fluoro-3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).