(4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one

C22H23ClF3N4O3+ — CID 162601656

IUPAC(4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one
SMILESO=C(c1nc2c(C(F)(F)F)cc(C3CC3)cn2c1Cl)N1CC[N+]2(C[C@@]23CCC[C@@H]3O)C(=O)C1
InChIInChI=1S/C22H23ClF3N4O3/c23-18-17(27-19-14(22(24,25)26)8-13(9-29(18)19)12-3-4-12)20(33)28-6-7-30(16(32)10-28)11-21(30)5-1-2-15(21)31/h8-9,12,15,31H,1-7,10-11H2/q+1/t15-,21+,30?/m0/s1
InChIKeyZIJNSZHZVNEIJR-LPKGDBOOSA-N
MW483.90 g/mol
LogP2.98
Rot. Bonds2

About (4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one

(4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one (PubChem CID 162601656) has the molecular formula C22H23ClF3N4O3+ and a molecular weight of 483.90 g/mol. Its IUPAC name is (4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one.

Molecular Properties

Compound Name(4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one
PubChem CID162601656
Molecular FormulaC22H23ClF3N4O3+
Molecular Weight483.90 g/mol
Exact Mass483.14
IUPAC Name(4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one
SMILESO=C(c1nc2c(C(F)(F)F)cc(C3CC3)cn2c1Cl)N1CC[N+]2(C[C@@]23CCC[C@@H]3O)C(=O)C1
InChIInChI=1S/C22H23ClF3N4O3/c23-18-17(27-19-14(22(24,25)26)8-13(9-29(18)19)12-3-4-12)20(33)28-6-7-30(16(32)10-28)11-21(30)5-1-2-15(21)31/h8-9,12,15,31H,1-7,10-11H2/q+1/t15-,21+,30?/m0/s1
InChIKeyZIJNSZHZVNEIJR-LPKGDBOOSA-N
XLogP2.98
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.90
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one?
The IUPAC name of (4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one (CID 162601656) is (4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one.
What is the SMILES notation for (4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one?
The canonical SMILES for (4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one is O=C(c1nc2c(C(F)(F)F)cc(C3CC3)cn2c1Cl)N1CC[N+]2(C[C@@]23CCC[C@@H]3O)C(=O)C1.
What is the InChIKey of (4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one?
The InChIKey is ZIJNSZHZVNEIJR-LPKGDBOOSA-N. The full InChI is InChI=1S/C22H23ClF3N4O3/c23-18-17(27-19-14(22(24,25)26)8-13(9-29(18)19)12-3-4-12)20(33)28-6-7-30(16(32)10-28)11-21(30)5-1-2-15(21)31/h8-9,12,15,31H,1-7,10-11H2/q+1/t15-,21+,30?/m0/s1.
What are the key properties of (4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one?
(4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one has a molecular weight of 483.90 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-9-[3-chloro-6-cyclopropyl-8-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carbonyl]-4-hydroxy-9-aza-6-azoniadispiro[4.0.56.15]dodecan-7-one is sourced from PubChem (CID 162601656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).