N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine

C22H16ClF3N6 — CID 157034442

IUPACN-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILES[H]/N=C\c1ccc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)cc1Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H16ClF3N6/c23-19-9-17(21-28-5-6-32(21)31-19)16-8-15(16)12-1-2-13(10-27)18(7-12)30-20-4-3-14(11-29-20)22(24,25)26/h1-7,9-11,15-16,27H,8H2,(H,29,30)/b27-10-/t15-,16+/m1/s1
InChIKeyDHDZUEKPPDPNKT-VTXJTPPUSA-N
MW456.86 g/mol
LogP5.81
Rot. Bonds5

About N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine

N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 157034442) has the molecular formula C22H16ClF3N6 and a molecular weight of 456.86 g/mol. Its IUPAC name is N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID157034442
Molecular FormulaC22H16ClF3N6
Molecular Weight456.86 g/mol
Exact Mass456.11
IUPAC NameN-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine
SMILES[H]/N=C\c1ccc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)cc1Nc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H16ClF3N6/c23-19-9-17(21-28-5-6-32(21)31-19)16-8-15(16)12-1-2-13(10-27)18(7-12)30-20-4-3-14(11-29-20)22(24,25)26/h1-7,9-11,15-16,27H,8H2,(H,29,30)/b27-10-/t15-,16+/m1/s1
InChIKeyDHDZUEKPPDPNKT-VTXJTPPUSA-N
XLogP5.81
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.86
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine (CID 157034442) is N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine is [H]/N=C\c1ccc([C@H]2C[C@@H]2c2cc(Cl)nn3ccnc23)cc1Nc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DHDZUEKPPDPNKT-VTXJTPPUSA-N. The full InChI is InChI=1S/C22H16ClF3N6/c23-19-9-17(21-28-5-6-32(21)31-19)16-8-15(16)12-1-2-13(10-27)18(7-12)30-20-4-3-14(11-29-20)22(24,25)26/h1-7,9-11,15-16,27H,8H2,(H,29,30)/b27-10-/t15-,16+/m1/s1.
What are the key properties of N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine?
N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 456.86 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-2-methanimidoylphenyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 157034442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).