N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

C25H15ClF6N6 — CID 6539436

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIInChI=1S/C25H15ClF6N6/c1-13-5-8-20-21(22(37-38(20)36-13)14-3-2-4-15(11-14)24(27,28)29)19-9-10-33-23(35-19)34-16-6-7-18(26)17(12-16)25(30,31)32/h2-12H,1H3,(H,33,34,35)
InChIKeyCFJDGPMBIZYASB-UHFFFAOYSA-N
MW548.88 g/mol
LogP7.60
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539436) has the molecular formula C25H15ClF6N6 and a molecular weight of 548.88 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
PubChem CID6539436
Molecular FormulaC25H15ClF6N6
Molecular Weight548.88 g/mol
Exact Mass548.10
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1
InChIInChI=1S/C25H15ClF6N6/c1-13-5-8-20-21(22(37-38(20)36-13)14-3-2-4-15(11-14)24(27,28)29)19-9-10-33-23(35-19)34-16-6-7-18(26)17(12-16)25(30,31)32/h2-12H,1H3,(H,33,34,35)
InChIKeyCFJDGPMBIZYASB-UHFFFAOYSA-N
XLogP7.60
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.88
LogP ≤ 57.60
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-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539436) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(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-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3cccc(C(F)(F)F)c3)nn2n1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The InChIKey is CFJDGPMBIZYASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF6N6/c1-13-5-8-20-21(22(37-38(20)36-13)14-3-2-4-15(11-14)24(27,28)29)19-9-10-33-23(35-19)34-16-6-7-18(26)17(12-16)25(30,31)32/h2-12H,1H3,(H,33,34,35).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 548.88 g/mol, XLogP of 7.60, 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-[6-methyl-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).