N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C28H22F3N5O — CID 46879960

IUPACN-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)c1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIInChI=1S/C28H22F3N5O/c1-35(2)23-11-9-18(10-12-23)24-17-33-36-25(13-14-32-26(24)36)19-5-4-8-22(16-19)34-27(37)20-6-3-7-21(15-20)28(29,30)31/h3-17H,1-2H3,(H,34,37)
InChIKeyLBORYVQDGDVAMG-UHFFFAOYSA-N
MW501.51 g/mol
LogP6.40
Rot. Bonds5

About N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46879960) has the molecular formula C28H22F3N5O and a molecular weight of 501.51 g/mol. Its IUPAC name is N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46879960
Molecular FormulaC28H22F3N5O
Molecular Weight501.51 g/mol
Exact Mass501.18
IUPAC NameN-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)c1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIInChI=1S/C28H22F3N5O/c1-35(2)23-11-9-18(10-12-23)24-17-33-36-25(13-14-32-26(24)36)19-5-4-8-22(16-19)34-27(37)20-6-3-7-21(15-20)28(29,30)31/h3-17H,1-2H3,(H,34,37)
InChIKeyLBORYVQDGDVAMG-UHFFFAOYSA-N
XLogP6.40
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46879960) is N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is CN(C)c1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1.
What is the InChIKey of N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LBORYVQDGDVAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O/c1-35(2)23-11-9-18(10-12-23)24-17-33-36-25(13-14-32-26(24)36)19-5-4-8-22(16-19)34-27(37)20-6-3-7-21(15-20)28(29,30)31/h3-17H,1-2H3,(H,34,37).
What are the key properties of N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 501.51 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46879960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).