N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

C22H13F3N6 — CID 6539407

IUPACN-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESFc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C22H13F3N6/c23-14-5-3-13(4-6-14)21-20(19-2-1-10-27-31(19)30-21)18-9-11-26-22(29-18)28-15-7-8-16(24)17(25)12-15/h1-12H,(H,26,28,29)
InChIKeyOHAQDYMEPKKRBF-UHFFFAOYSA-N
MW418.38 g/mol
LogP5.01
Rot. Bonds4

About N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539407) has the molecular formula C22H13F3N6 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
PubChem CID6539407
Molecular FormulaC22H13F3N6
Molecular Weight418.38 g/mol
Exact Mass418.12
IUPAC NameN-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESFc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1
InChIInChI=1S/C22H13F3N6/c23-14-5-3-13(4-6-14)21-20(19-2-1-10-27-31(19)30-21)18-9-11-26-22(29-18)28-15-7-8-16(24)17(25)12-15/h1-12H,(H,26,28,29)
InChIKeyOHAQDYMEPKKRBF-UHFFFAOYSA-N
XLogP5.01
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539407) is N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is Fc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1.
What is the InChIKey of N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The InChIKey is OHAQDYMEPKKRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N6/c23-14-5-3-13(4-6-14)21-20(19-2-1-10-27-31(19)30-21)18-9-11-26-22(29-18)28-15-7-8-16(24)17(25)12-15/h1-12H,(H,26,28,29).
What are the key properties of N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 418.38 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-4-[2-(4-fluorophenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).