6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one

C22H16ClF5N4O — CID 157034805

IUPAC6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESO=C1N(CC(F)(F)C(F)(F)F)c2cc([C@H]3C[C@@H]3c3cc(Cl)nn4ccnc34)ccc2C12CC2
InChIInChI=1S/C22H16ClF5N4O/c23-17-9-14(18-29-5-6-32(18)30-17)13-8-12(13)11-1-2-15-16(7-11)31(19(33)20(15)3-4-20)10-21(24,25)22(26,27)28/h1-2,5-7,9,12-13H,3-4,8,10H2/t12-,13+/m1/s1
InChIKeyLRXWZWQQIIUZGI-OLZOCXBDSA-N
MW482.84 g/mol
LogP5.23
Rot. Bonds4

About 6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one

6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 157034805) has the molecular formula C22H16ClF5N4O and a molecular weight of 482.84 g/mol. Its IUPAC name is 6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID157034805
Molecular FormulaC22H16ClF5N4O
Molecular Weight482.84 g/mol
Exact Mass482.09
IUPAC Name6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one
SMILESO=C1N(CC(F)(F)C(F)(F)F)c2cc([C@H]3C[C@@H]3c3cc(Cl)nn4ccnc34)ccc2C12CC2
InChIInChI=1S/C22H16ClF5N4O/c23-17-9-14(18-29-5-6-32(18)30-17)13-8-12(13)11-1-2-15-16(7-11)31(19(33)20(15)3-4-20)10-21(24,25)22(26,27)28/h1-2,5-7,9,12-13H,3-4,8,10H2/t12-,13+/m1/s1
InChIKeyLRXWZWQQIIUZGI-OLZOCXBDSA-N
XLogP5.23
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.84
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one (CID 157034805) is 6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one is O=C1N(CC(F)(F)C(F)(F)F)c2cc([C@H]3C[C@@H]3c3cc(Cl)nn4ccnc34)ccc2C12CC2.
What is the InChIKey of 6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is LRXWZWQQIIUZGI-OLZOCXBDSA-N. The full InChI is InChI=1S/C22H16ClF5N4O/c23-17-9-14(18-29-5-6-32(18)30-17)13-8-12(13)11-1-2-15-16(7-11)31(19(33)20(15)3-4-20)10-21(24,25)22(26,27)28/h1-2,5-7,9,12-13H,3-4,8,10H2/t12-,13+/m1/s1.
What are the key properties of 6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one?
6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 482.84 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-[(1S,2S)-2-(6-chloroimidazo[1,2-b]pyridazin-8-yl)cyclopropyl]-1'-(2,2,3,3,3-pentafluoropropyl)spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 157034805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).