N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

C24H13ClF6N6 — CID 6539419

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C24H13ClF6N6/c25-17-8-7-15(12-16(17)24(29,30)31)34-22-32-11-9-18(35-22)20-19-2-1-10-33-37(19)36-21(20)13-3-5-14(6-4-13)23(26,27)28/h1-12H,(H,32,34,35)
InChIKeyLDICKFZOGWEUTB-UHFFFAOYSA-N
MW534.85 g/mol
LogP7.29
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539419) has the molecular formula C24H13ClF6N6 and a molecular weight of 534.85 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
PubChem CID6539419
Molecular FormulaC24H13ClF6N6
Molecular Weight534.85 g/mol
Exact Mass534.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C24H13ClF6N6/c25-17-8-7-15(12-16(17)24(29,30)31)34-22-32-11-9-18(35-22)20-19-2-1-10-33-37(19)36-21(20)13-3-5-14(6-4-13)23(26,27)28/h1-12H,(H,32,34,35)
InChIKeyLDICKFZOGWEUTB-UHFFFAOYSA-N
XLogP7.29
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.85
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539419) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is FC(F)(F)c1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The InChIKey is LDICKFZOGWEUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClF6N6/c25-17-8-7-15(12-16(17)24(29,30)31)34-22-32-11-9-18(35-22)20-19-2-1-10-33-37(19)36-21(20)13-3-5-14(6-4-13)23(26,27)28/h1-12H,(H,32,34,35).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 534.85 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).