(2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol

C9H7ClF3IN4O — CID 87111519

IUPAC(2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CNc1cc(Cl)nn2c(I)cnc12)C(F)(F)F
InChIInChI=1S/C9H7ClF3IN4O/c10-6-1-4(15-2-5(19)9(11,12)13)8-16-3-7(14)18(8)17-6/h1,3,5,15,19H,2H2/t5-/m0/s1
InChIKeyLKWDARKUZCSXNI-YFKPBYRVSA-N
MW406.53 g/mol
LogP2.32
Rot. Bonds3

About (2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol

(2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 87111519) has the molecular formula C9H7ClF3IN4O and a molecular weight of 406.53 g/mol. Its IUPAC name is (2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID87111519
Molecular FormulaC9H7ClF3IN4O
Molecular Weight406.53 g/mol
Exact Mass405.93
IUPAC Name(2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESO[C@@H](CNc1cc(Cl)nn2c(I)cnc12)C(F)(F)F
InChIInChI=1S/C9H7ClF3IN4O/c10-6-1-4(15-2-5(19)9(11,12)13)8-16-3-7(14)18(8)17-6/h1,3,5,15,19H,2H2/t5-/m0/s1
InChIKeyLKWDARKUZCSXNI-YFKPBYRVSA-N
XLogP2.32
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol (CID 87111519) is (2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol is O[C@@H](CNc1cc(Cl)nn2c(I)cnc12)C(F)(F)F.
What is the InChIKey of (2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is LKWDARKUZCSXNI-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H7ClF3IN4O/c10-6-1-4(15-2-5(19)9(11,12)13)8-16-3-7(14)18(8)17-6/h1,3,5,15,19H,2H2/t5-/m0/s1.
What are the key properties of (2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 406.53 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(6-chloro-3-iodoimidazo[1,2-b]pyridazin-8-yl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 87111519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).