(5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one

C24H21ClF2N4O3 — CID 168761458

IUPAC(5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
SMILESO=C(c1c(Cl)nc2ccccn12)N1CCC2(CC1)O[C@@H]1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C24H21ClF2N4O3/c25-21-20(30-8-2-1-3-18(30)28-21)22(32)29-9-6-24(7-10-29)23(33)31-17(4-5-19(31)34-24)14-11-15(26)13-16(27)12-14/h1-3,8,11-13,17,19H,4-7,9-10H2/t17-,19+/m0/s1
InChIKeyXMZYCZYZIWARIY-PKOBYXMFSA-N
MW486.91 g/mol
LogP3.96
Rot. Bonds2

About (5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one

(5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one (PubChem CID 168761458) has the molecular formula C24H21ClF2N4O3 and a molecular weight of 486.91 g/mol. Its IUPAC name is (5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one.

Molecular Properties

Compound Name(5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
PubChem CID168761458
Molecular FormulaC24H21ClF2N4O3
Molecular Weight486.91 g/mol
Exact Mass486.13
IUPAC Name(5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one
SMILESO=C(c1c(Cl)nc2ccccn12)N1CCC2(CC1)O[C@@H]1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C24H21ClF2N4O3/c25-21-20(30-8-2-1-3-18(30)28-21)22(32)29-9-6-24(7-10-29)23(33)31-17(4-5-19(31)34-24)14-11-15(26)13-16(27)12-14/h1-3,8,11-13,17,19H,4-7,9-10H2/t17-,19+/m0/s1
InChIKeyXMZYCZYZIWARIY-PKOBYXMFSA-N
XLogP3.96
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.91
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The IUPAC name of (5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one (CID 168761458) is (5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one.
What is the SMILES notation for (5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The canonical SMILES for (5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one is O=C(c1c(Cl)nc2ccccn12)N1CCC2(CC1)O[C@@H]1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O.
What is the InChIKey of (5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
The InChIKey is XMZYCZYZIWARIY-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H21ClF2N4O3/c25-21-20(30-8-2-1-3-18(30)28-21)22(32)29-9-6-24(7-10-29)23(33)31-17(4-5-19(31)34-24)14-11-15(26)13-16(27)12-14/h1-3,8,11-13,17,19H,4-7,9-10H2/t17-,19+/m0/s1.
What are the key properties of (5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one?
(5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one has a molecular weight of 486.91 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-1'-(2-chloroimidazo[1,2-a]pyridine-3-carbonyl)-5-(3,5-difluorophenyl)spiro[5,6,7,7a-tetrahydropyrrolo[2,1-b][1,3]oxazole-2,4'-piperidine]-3-one is sourced from PubChem (CID 168761458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).