N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H28F2N8O5 — CID 135378786

IUPACN-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Oc3ccc(C(=O)N(C)C)cc3)ccc2OC(F)F)n1
InChIInChI=1S/C30H28F2N8O5/c1-37(2)25(41)17-39-16-23(35-28(42)22-15-34-40-13-5-12-33-27(22)40)26(36-39)21-14-20(10-11-24(21)45-30(31)32)44-19-8-6-18(7-9-19)29(43)38(3)4/h5-16,30H,17H2,1-4H3,(H,35,42)
InChIKeyYXXSQLNDBLHSPI-UHFFFAOYSA-N
MW618.60 g/mol
LogP4.03
Rot. Bonds10

About N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 135378786) has the molecular formula C30H28F2N8O5 and a molecular weight of 618.60 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID135378786
Molecular FormulaC30H28F2N8O5
Molecular Weight618.60 g/mol
Exact Mass618.22
IUPAC NameN-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Oc3ccc(C(=O)N(C)C)cc3)ccc2OC(F)F)n1
InChIInChI=1S/C30H28F2N8O5/c1-37(2)25(41)17-39-16-23(35-28(42)22-15-34-40-13-5-12-33-27(22)40)26(36-39)21-14-20(10-11-24(21)45-30(31)32)44-19-8-6-18(7-9-19)29(43)38(3)4/h5-16,30H,17H2,1-4H3,(H,35,42)
InChIKeyYXXSQLNDBLHSPI-UHFFFAOYSA-N
XLogP4.03
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.60
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 135378786) is N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Oc3ccc(C(=O)N(C)C)cc3)ccc2OC(F)F)n1.
What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YXXSQLNDBLHSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N8O5/c1-37(2)25(41)17-39-16-23(35-28(42)22-15-34-40-13-5-12-33-27(22)40)26(36-39)21-14-20(10-11-24(21)45-30(31)32)44-19-8-6-18(7-9-19)29(43)38(3)4/h5-16,30H,17H2,1-4H3,(H,35,42).
What are the key properties of N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 618.60 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(difluoromethoxy)-5-[4-(dimethylcarbamoyl)phenoxy]phenyl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 135378786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).