N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide

C27H27F3N4O2 — CID 66964555

IUPACN-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
SMILESCOCCN(C)C(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C27H27F3N4O2/c1-26(17-19-7-5-4-6-8-19,25(35)33(2)15-16-36-3)23-13-14-31-24-22(18-32-34(23)24)20-9-11-21(12-10-20)27(28,29)30/h4-14,18H,15-17H2,1-3H3
InChIKeyVIMRYZSSMLZOQX-UHFFFAOYSA-N
MW496.53 g/mol
LogP5.02
Rot. Bonds8

About N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide

N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide (PubChem CID 66964555) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
PubChem CID66964555
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC NameN-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide
SMILESCOCCN(C)C(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12
InChIInChI=1S/C27H27F3N4O2/c1-26(17-19-7-5-4-6-8-19,25(35)33(2)15-16-36-3)23-13-14-31-24-22(18-32-34(23)24)20-9-11-21(12-10-20)27(28,29)30/h4-14,18H,15-17H2,1-3H3
InChIKeyVIMRYZSSMLZOQX-UHFFFAOYSA-N
XLogP5.02
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide?
The IUPAC name of N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide (CID 66964555) is N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide.
What is the SMILES notation for N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide?
The canonical SMILES for N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide is COCCN(C)C(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(F)(F)F)cc3)cnn12.
What is the InChIKey of N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide?
The InChIKey is VIMRYZSSMLZOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-26(17-19-7-5-4-6-8-19,25(35)33(2)15-16-36-3)23-13-14-31-24-22(18-32-34(23)24)20-9-11-21(12-10-20)27(28,29)30/h4-14,18H,15-17H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide?
N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide has a molecular weight of 496.53 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N,2-dimethyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanamide is sourced from PubChem (CID 66964555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).