[(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium

C23H21F3N5OS+ — CID 91808701

IUPAC[(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium
SMILES[NH3+][C@@H]1CCCC(F)(F)C1NC(=O)c1cc(-c2cnc3cc(-c4ccc(F)cc4)cnn23)cs1
InChIInChI=1S/C23H20F3N5OS/c24-16-5-3-13(4-6-16)14-9-20-28-11-18(31(20)29-10-14)15-8-19(33-12-15)22(32)30-21-17(27)2-1-7-23(21,25)26/h3-6,8-12,17,21H,1-2,7,27H2,(H,30,32)/p+1/t17-,21?/m1/s1
InChIKeyMIGBRRLWOHGMGM-OQHSHRKDSA-O
MW472.52 g/mol
LogP3.79
Rot. Bonds4

About [(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium

[(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium (PubChem CID 91808701) has the molecular formula C23H21F3N5OS+ and a molecular weight of 472.52 g/mol. Its IUPAC name is [(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium.

Molecular Properties

Compound Name[(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium
PubChem CID91808701
Molecular FormulaC23H21F3N5OS+
Molecular Weight472.52 g/mol
Exact Mass472.14
IUPAC Name[(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium
SMILES[NH3+][C@@H]1CCCC(F)(F)C1NC(=O)c1cc(-c2cnc3cc(-c4ccc(F)cc4)cnn23)cs1
InChIInChI=1S/C23H20F3N5OS/c24-16-5-3-13(4-6-16)14-9-20-28-11-18(31(20)29-10-14)15-8-19(33-12-15)22(32)30-21-17(27)2-1-7-23(21,25)26/h3-6,8-12,17,21H,1-2,7,27H2,(H,30,32)/p+1/t17-,21?/m1/s1
InChIKeyMIGBRRLWOHGMGM-OQHSHRKDSA-O
XLogP3.79
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium?
The IUPAC name of [(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium (CID 91808701) is [(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium.
What is the SMILES notation for [(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium?
The canonical SMILES for [(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium is [NH3+][C@@H]1CCCC(F)(F)C1NC(=O)c1cc(-c2cnc3cc(-c4ccc(F)cc4)cnn23)cs1.
What is the InChIKey of [(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium?
The InChIKey is MIGBRRLWOHGMGM-OQHSHRKDSA-O. The full InChI is InChI=1S/C23H20F3N5OS/c24-16-5-3-13(4-6-16)14-9-20-28-11-18(31(20)29-10-14)15-8-19(33-12-15)22(32)30-21-17(27)2-1-7-23(21,25)26/h3-6,8-12,17,21H,1-2,7,27H2,(H,30,32)/p+1/t17-,21?/m1/s1.
What are the key properties of [(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium?
[(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium has a molecular weight of 472.52 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,3-difluoro-2-[[4-[7-(4-fluorophenyl)imidazo[1,2-b]pyridazin-3-yl]thiophene-2-carbonyl]amino]cyclohexyl]azanium is sourced from PubChem (CID 91808701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).