2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide

C28H30F2N4O — CID 123737797

IUPAC2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide
SMILESCCCN(C)C(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(C)(F)F)cc3)cnn12
InChIInChI=1S/C28H30F2N4O/c1-5-17-33(4)26(35)27(2,18-20-9-7-6-8-10-20)24-15-16-31-25-23(19-32-34(24)25)21-11-13-22(14-12-21)28(3,29)30/h6-16,19H,5,17-18H2,1-4H3
InChIKeyQYGPHEWDJYINRX-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.88
Rot. Bonds8

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

2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide (PubChem CID 123737797) has the molecular formula C28H30F2N4O and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide
PubChem CID123737797
Molecular FormulaC28H30F2N4O
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide
SMILESCCCN(C)C(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(C)(F)F)cc3)cnn12
InChIInChI=1S/C28H30F2N4O/c1-5-17-33(4)26(35)27(2,18-20-9-7-6-8-10-20)24-15-16-31-25-23(19-32-34(24)25)21-11-13-22(14-12-21)28(3,29)30/h6-16,19H,5,17-18H2,1-4H3
InChIKeyQYGPHEWDJYINRX-UHFFFAOYSA-N
XLogP5.88
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide?
The IUPAC name of 2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide (CID 123737797) is 2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide.
What is the SMILES notation for 2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide?
The canonical SMILES for 2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide is CCCN(C)C(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3ccc(C(C)(F)F)cc3)cnn12.
What is the InChIKey of 2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide?
The InChIKey is QYGPHEWDJYINRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O/c1-5-17-33(4)26(35)27(2,18-20-9-7-6-8-10-20)24-15-16-31-25-23(19-32-34(24)25)21-11-13-22(14-12-21)28(3,29)30/h6-16,19H,5,17-18H2,1-4H3.
What are the key properties of 2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide?
2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide has a molecular weight of 476.57 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,1-difluoroethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N,2-dimethyl-3-phenyl-N-propylpropanamide is sourced from PubChem (CID 123737797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).