2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid

C31H30F6N6O5 — CID 175745146

IUPAC2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESO=C(NC1CC(Cc2cn3ncc(C4C=C(C(=O)N5CC(F)(F)C(F)(F)C5)CN4C(=O)O)cc3n2)CCC1(F)F)OCc1ccccc1
InChIInChI=1S/C31H30F6N6O5/c32-29(33)7-6-19(9-24(29)40-27(45)48-15-18-4-2-1-3-5-18)8-22-14-43-25(39-22)11-20(12-38-43)23-10-21(13-42(23)28(46)47)26(44)41-16-30(34,35)31(36,37)17-41/h1-5,10-12,14,19,23-24H,6-9,13,15-17H2,(H,40,45)(H,46,47)
InChIKeyXZRQXHBXORCLSW-UHFFFAOYSA-N
MW680.61 g/mol
LogP5.08
Rot. Bonds7

About 2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid

2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid (PubChem CID 175745146) has the molecular formula C31H30F6N6O5 and a molecular weight of 680.61 g/mol. Its IUPAC name is 2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid
PubChem CID175745146
Molecular FormulaC31H30F6N6O5
Molecular Weight680.61 g/mol
Exact Mass680.22
IUPAC Name2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid
SMILESO=C(NC1CC(Cc2cn3ncc(C4C=C(C(=O)N5CC(F)(F)C(F)(F)C5)CN4C(=O)O)cc3n2)CCC1(F)F)OCc1ccccc1
InChIInChI=1S/C31H30F6N6O5/c32-29(33)7-6-19(9-24(29)40-27(45)48-15-18-4-2-1-3-5-18)8-22-14-43-25(39-22)11-20(12-38-43)23-10-21(13-42(23)28(46)47)26(44)41-16-30(34,35)31(36,37)17-41/h1-5,10-12,14,19,23-24H,6-9,13,15-17H2,(H,40,45)(H,46,47)
InChIKeyXZRQXHBXORCLSW-UHFFFAOYSA-N
XLogP5.08
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.61
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid?
The IUPAC name of 2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid (CID 175745146) is 2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid.
What is the SMILES notation for 2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid?
The canonical SMILES for 2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid is O=C(NC1CC(Cc2cn3ncc(C4C=C(C(=O)N5CC(F)(F)C(F)(F)C5)CN4C(=O)O)cc3n2)CCC1(F)F)OCc1ccccc1.
What is the InChIKey of 2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid?
The InChIKey is XZRQXHBXORCLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6N6O5/c32-29(33)7-6-19(9-24(29)40-27(45)48-15-18-4-2-1-3-5-18)8-22-14-43-25(39-22)11-20(12-38-43)23-10-21(13-42(23)28(46)47)26(44)41-16-30(34,35)31(36,37)17-41/h1-5,10-12,14,19,23-24H,6-9,13,15-17H2,(H,40,45)(H,46,47).
What are the key properties of 2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid?
2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid has a molecular weight of 680.61 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4,4-difluoro-3-(phenylmethoxycarbonylamino)cyclohexyl]methyl]imidazo[1,2-b]pyridazin-7-yl]-4-(3,3,4,4-tetrafluoropyrrolidine-1-carbonyl)-2,5-dihydropyrrole-1-carboxylic acid is sourced from PubChem (CID 175745146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).