3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide

C28H28F2N4O3 — CID 24775390

IUPAC3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C28H28F2N4O3/c1-3-33(4-2)27(35)21-7-5-6-19(14-21)22-16-26-31-13-12-23(34(26)32-22)20-10-11-24(37-28(29)30)25(15-20)36-17-18-8-9-18/h5-7,10-16,18,28H,3-4,8-9,17H2,1-2H3
InChIKeyNGQUPCNAAVXEIT-UHFFFAOYSA-N
MW506.55 g/mol
LogP5.94
Rot. Bonds10

About 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide

3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide (PubChem CID 24775390) has the molecular formula C28H28F2N4O3 and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide
PubChem CID24775390
Molecular FormulaC28H28F2N4O3
Molecular Weight506.55 g/mol
Exact Mass506.21
IUPAC Name3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1
InChIInChI=1S/C28H28F2N4O3/c1-3-33(4-2)27(35)21-7-5-6-19(14-21)22-16-26-31-13-12-23(34(26)32-22)20-10-11-24(37-28(29)30)25(15-20)36-17-18-8-9-18/h5-7,10-16,18,28H,3-4,8-9,17H2,1-2H3
InChIKeyNGQUPCNAAVXEIT-UHFFFAOYSA-N
XLogP5.94
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.55
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide?
The IUPAC name of 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide (CID 24775390) is 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide?
The canonical SMILES for 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(-c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)c1.
What is the InChIKey of 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide?
The InChIKey is NGQUPCNAAVXEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O3/c1-3-33(4-2)27(35)21-7-5-6-19(14-21)22-16-26-31-13-12-23(34(26)32-22)20-10-11-24(37-28(29)30)25(15-20)36-17-18-8-9-18/h5-7,10-16,18,28H,3-4,8-9,17H2,1-2H3.
What are the key properties of 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide?
3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide has a molecular weight of 506.55 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-N,N-diethylbenzamide is sourced from PubChem (CID 24775390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).