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

C24H15ClF4N6 — CID 6539444

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1
InChIInChI=1S/C24H15ClF4N6/c1-13-2-9-20-21(22(34-35(20)33-13)14-3-5-15(26)6-4-14)19-10-11-30-23(32-19)31-16-7-8-18(25)17(12-16)24(27,28)29/h2-12H,1H3,(H,30,31,32)
InChIKeyVUGNSTAXWJUVEZ-UHFFFAOYSA-N
MW498.87 g/mol
LogP6.72
Rot. Bonds4

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

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539444) has the molecular formula C24H15ClF4N6 and a molecular weight of 498.87 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
PubChem CID6539444
Molecular FormulaC24H15ClF4N6
Molecular Weight498.87 g/mol
Exact Mass498.10
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1
InChIInChI=1S/C24H15ClF4N6/c1-13-2-9-20-21(22(34-35(20)33-13)14-3-5-15(26)6-4-14)19-10-11-30-23(32-19)31-16-7-8-18(25)17(12-16)24(27,28)29/h2-12H,1H3,(H,30,31,32)
InChIKeyVUGNSTAXWJUVEZ-UHFFFAOYSA-N
XLogP6.72
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.87
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 30
CID 6539372
Pyrazolo[1,5-b]pyridazine deriv. 35
CID 6539377
Pyrazolo[1,5-b]pyridazine deriv. 36
CID 6539378
Pyrazolo[1,5-b]pyridazine deriv. 37
CID 6539379
Pyrazolo[1,5-b]pyridazine deriv. 16
CID 6539359
Pyrazolo[1,5-b]pyridazine deriv. 28
CID 6539370
Pyrazolo[1,5-b]pyridazine deriv. 31
CID 6539373
Pyrazolo[1,5-b]pyridazine deriv. 57
CID 6539399
Pyrazolo[1,5-b]pyridazine deriv. 58
CID 6539400
Pyrazolo[1,5-b]pyridazine deriv. 59
CID 6539401
Pyrazolo[1,5-b]pyridazine deriv. 60
CID 6539402
Pyrazolo[1,5-b]pyridazine deriv. 61
CID 6539403

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539444) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is Cc1ccc2c(-c3ccnc(Nc4ccc(Cl)c(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
The InChIKey is VUGNSTAXWJUVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF4N6/c1-13-2-9-20-21(22(34-35(20)33-13)14-3-5-15(26)6-4-14)19-10-11-30-23(32-19)31-16-7-8-18(25)17(12-16)24(27,28)29/h2-12H,1H3,(H,30,31,32).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 498.87 g/mol, XLogP of 6.72, 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-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).