N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide

C22H17F4N5O — CID 46299166

IUPACN-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccc(F)cc4)c(C(F)(F)F)nn23)cc1
InChIInChI=1S/C22H17F4N5O/c1-12-11-18(29-17-9-7-16(8-10-17)28-13(2)32)31-21(27-12)19(20(30-31)22(24,25)26)14-3-5-15(23)6-4-14/h3-11,29H,1-2H3,(H,28,32)
InChIKeyVNDVDBRQQLQVRR-UHFFFAOYSA-N
MW443.40 g/mol
LogP5.56
Rot. Bonds4

About N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide

N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide (PubChem CID 46299166) has the molecular formula C22H17F4N5O and a molecular weight of 443.40 g/mol. Its IUPAC name is N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide
PubChem CID46299166
Molecular FormulaC22H17F4N5O
Molecular Weight443.40 g/mol
Exact Mass443.14
IUPAC NameN-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccc(F)cc4)c(C(F)(F)F)nn23)cc1
InChIInChI=1S/C22H17F4N5O/c1-12-11-18(29-17-9-7-16(8-10-17)28-13(2)32)31-21(27-12)19(20(30-31)22(24,25)26)14-3-5-15(23)6-4-14/h3-11,29H,1-2H3,(H,28,32)
InChIKeyVNDVDBRQQLQVRR-UHFFFAOYSA-N
XLogP5.56
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide (CID 46299166) is N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2cc(C)nc3c(-c4ccc(F)cc4)c(C(F)(F)F)nn23)cc1.
What is the InChIKey of N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide?
The InChIKey is VNDVDBRQQLQVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O/c1-12-11-18(29-17-9-7-16(8-10-17)28-13(2)32)31-21(27-12)19(20(30-31)22(24,25)26)14-3-5-15(23)6-4-14/h3-11,29H,1-2H3,(H,28,32).
What are the key properties of N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide?
N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide has a molecular weight of 443.40 g/mol, XLogP of 5.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-fluorophenyl)-5-methyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]acetamide is sourced from PubChem (CID 46299166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).