N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C30H25F3N6O2 — CID 46880018

IUPACN-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)CC(=O)Nc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIInChI=1S/C30H25F3N6O2/c1-38(2)18-27(40)36-23-11-9-19(10-12-23)25-17-35-39-26(13-14-34-28(25)39)20-5-4-8-24(16-20)37-29(41)21-6-3-7-22(15-21)30(31,32)33/h3-17H,18H2,1-2H3,(H,36,40)(H,37,41)
InChIKeyBIAGWLDERXRFAW-UHFFFAOYSA-N
MW558.56 g/mol
LogP5.83
Rot. Bonds7

About N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880018) has the molecular formula C30H25F3N6O2 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880018
Molecular FormulaC30H25F3N6O2
Molecular Weight558.56 g/mol
Exact Mass558.20
IUPAC NameN-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)CC(=O)Nc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1
InChIInChI=1S/C30H25F3N6O2/c1-38(2)18-27(40)36-23-11-9-19(10-12-23)25-17-35-39-26(13-14-34-28(25)39)20-5-4-8-24(16-20)37-29(41)21-6-3-7-22(15-21)30(31,32)33/h3-17H,18H2,1-2H3,(H,36,40)(H,37,41)
InChIKeyBIAGWLDERXRFAW-UHFFFAOYSA-N
XLogP5.83
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46880018) is N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is CN(C)CC(=O)Nc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1.
What is the InChIKey of N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BIAGWLDERXRFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O2/c1-38(2)18-27(40)36-23-11-9-19(10-12-23)25-17-35-39-26(13-14-34-28(25)39)20-5-4-8-24(16-20)37-29(41)21-6-3-7-22(15-21)30(31,32)33/h3-17H,18H2,1-2H3,(H,36,40)(H,37,41).
What are the key properties of N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 558.56 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-[[2-(dimethylamino)acetyl]amino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).