N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C30H26F3N5O — CID 46880020

IUPACN-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)CCc1ccccc1-c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C30H26F3N5O/c1-37(2)16-14-20-7-3-4-12-25(20)26-19-35-38-27(13-15-34-28(26)38)21-8-6-11-24(18-21)36-29(39)22-9-5-10-23(17-22)30(31,32)33/h3-13,15,17-19H,14,16H2,1-2H3,(H,36,39)
InChIKeyWJTUVBBDWNOHLW-UHFFFAOYSA-N
MW529.57 g/mol
LogP6.44
Rot. Bonds7

About N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880020) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880020
Molecular FormulaC30H26F3N5O
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC NameN-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)CCc1ccccc1-c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIInChI=1S/C30H26F3N5O/c1-37(2)16-14-20-7-3-4-12-25(20)26-19-35-38-27(13-15-34-28(26)38)21-8-6-11-24(18-21)36-29(39)22-9-5-10-23(17-22)30(31,32)33/h3-13,15,17-19H,14,16H2,1-2H3,(H,36,39)
InChIKeyWJTUVBBDWNOHLW-UHFFFAOYSA-N
XLogP6.44
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46880020) is N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is CN(C)CCc1ccccc1-c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12.
What is the InChIKey of N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WJTUVBBDWNOHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O/c1-37(2)16-14-20-7-3-4-12-25(20)26-19-35-38-27(13-15-34-28(26)38)21-8-6-11-24(18-21)36-29(39)22-9-5-10-23(17-22)30(31,32)33/h3-13,15,17-19H,14,16H2,1-2H3,(H,36,39).
What are the key properties of N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 529.57 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[2-(dimethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).