N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine

C20H13F3IN5 — CID 89338710

IUPACN-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(Nc3ccc(CI)cc3)cnnc2n1
InChIInChI=1S/C20H13F3IN5/c21-20(22,23)15-2-1-9-25-18(15)16-8-7-14-17(11-26-29-19(14)28-16)27-13-5-3-12(10-24)4-6-13/h1-9,11H,10H2,(H,27,28,29)
InChIKeySMNCRJKSRZOICH-UHFFFAOYSA-N
MW507.26 g/mol
LogP5.78
Rot. Bonds4

About N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine

N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine (PubChem CID 89338710) has the molecular formula C20H13F3IN5 and a molecular weight of 507.26 g/mol. Its IUPAC name is N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine.

Molecular Properties

Compound NameN-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine
PubChem CID89338710
Molecular FormulaC20H13F3IN5
Molecular Weight507.26 g/mol
Exact Mass507.02
IUPAC NameN-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine
SMILESFC(F)(F)c1cccnc1-c1ccc2c(Nc3ccc(CI)cc3)cnnc2n1
InChIInChI=1S/C20H13F3IN5/c21-20(22,23)15-2-1-9-25-18(15)16-8-7-14-17(11-26-29-19(14)28-16)27-13-5-3-12(10-24)4-6-13/h1-9,11H,10H2,(H,27,28,29)
InChIKeySMNCRJKSRZOICH-UHFFFAOYSA-N
XLogP5.78
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.26
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine?
The IUPAC name of N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine (CID 89338710) is N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine.
What is the SMILES notation for N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine?
The canonical SMILES for N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine is FC(F)(F)c1cccnc1-c1ccc2c(Nc3ccc(CI)cc3)cnnc2n1.
What is the InChIKey of N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine?
The InChIKey is SMNCRJKSRZOICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3IN5/c21-20(22,23)15-2-1-9-25-18(15)16-8-7-14-17(11-26-29-19(14)28-16)27-13-5-3-12(10-24)4-6-13/h1-9,11H,10H2,(H,27,28,29).
What are the key properties of N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine?
N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine has a molecular weight of 507.26 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(iodomethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[2,3-c]pyridazin-4-amine is sourced from PubChem (CID 89338710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).