N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H13ClF3N7O2 — CID 19575526

IUPACN-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(Nc2ccc(Cl)nn2)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIInChI=1S/C22H13ClF3N7O2/c23-18-7-8-19(32-31-18)28-12-3-5-13(6-4-12)29-21(34)14-11-27-33-17(22(24,25)26)10-15(30-20(14)33)16-2-1-9-35-16/h1-11H,(H,28,32)(H,29,34)
InChIKeyRCOGYQUZAVRJLS-UHFFFAOYSA-N
MW499.84 g/mol
LogP5.45
Rot. Bonds5

About N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19575526) has the molecular formula C22H13ClF3N7O2 and a molecular weight of 499.84 g/mol. Its IUPAC name is N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19575526
Molecular FormulaC22H13ClF3N7O2
Molecular Weight499.84 g/mol
Exact Mass499.08
IUPAC NameN-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1ccc(Nc2ccc(Cl)nn2)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIInChI=1S/C22H13ClF3N7O2/c23-18-7-8-19(32-31-18)28-12-3-5-13(6-4-12)29-21(34)14-11-27-33-17(22(24,25)26)10-15(30-20(14)33)16-2-1-9-35-16/h1-11H,(H,28,32)(H,29,34)
InChIKeyRCOGYQUZAVRJLS-UHFFFAOYSA-N
XLogP5.45
TPSA110.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.84
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19575526) is N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1ccc(Nc2ccc(Cl)nn2)cc1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12.
What is the InChIKey of N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RCOGYQUZAVRJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N7O2/c23-18-7-8-19(32-31-18)28-12-3-5-13(6-4-12)29-21(34)14-11-27-33-17(22(24,25)26)10-15(30-20(14)33)16-2-1-9-35-16/h1-11H,(H,28,32)(H,29,34).
What are the key properties of N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 499.84 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-chloropyridazin-3-yl)amino]phenyl]-5-(furan-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19575526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).