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

C24H16ClF3N6O — CID 6539413

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C24H16ClF3N6O/c1-35-16-7-4-14(5-8-16)22-21(20-3-2-11-30-34(20)33-22)19-10-12-29-23(32-19)31-15-6-9-18(25)17(13-15)24(26,27)28/h2-13H,1H3,(H,29,31,32)
InChIKeyWFOPNLUSQIIBIX-UHFFFAOYSA-N
MW496.88 g/mol
LogP6.28
Rot. Bonds5

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539413) has the molecular formula C24H16ClF3N6O and a molecular weight of 496.88 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
PubChem CID6539413
Molecular FormulaC24H16ClF3N6O
Molecular Weight496.88 g/mol
Exact Mass496.10
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESCOc1ccc(-c2nn3ncccc3c2-c2ccnc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C24H16ClF3N6O/c1-35-16-7-4-14(5-8-16)22-21(20-3-2-11-30-34(20)33-22)19-10-12-29-23(32-19)31-15-6-9-18(25)17(13-15)24(26,27)28/h2-13H,1H3,(H,29,31,32)
InChIKeyWFOPNLUSQIIBIX-UHFFFAOYSA-N
XLogP6.28
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.88
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539413) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methoxyphenyl)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-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is COc1ccc(-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-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The InChIKey is WFOPNLUSQIIBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6O/c1-35-16-7-4-14(5-8-16)22-21(20-3-2-11-30-34(20)33-22)19-10-12-29-23(32-19)31-15-6-9-18(25)17(13-15)24(26,27)28/h2-13H,1H3,(H,29,31,32).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 496.88 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).