(3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

C24H22AlF3N6O3 — CID 162545768

IUPAC(3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
SMILESC[C@@H]1[C@H]([AlH2])C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncc(C#N)cc32)C(=O)N1CC(F)(F)F
InChIInChI=1S/C24H20F3N6O3.Al.2H/c1-12-2-3-17(21(35)33(12)11-24(25,26)27)31-20(34)15-5-14-6-23(7-18(14)29-10-15)16-4-13(8-28)9-30-19(16)32-22(23)36;;;/h2,4-5,9-10,12,17H,3,6-7,11H2,1H3,(H,31,34)(H,30,32,36);;;/t12-,17+,23+;;;/m1.../s1
InChIKeyWCCASWGAXOEPBS-POZWBGRFSA-N
MW526.46 g/mol
LogP1.04
Rot. Bonds3

About (3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

(3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (PubChem CID 162545768) has the molecular formula C24H22AlF3N6O3 and a molecular weight of 526.46 g/mol. Its IUPAC name is (3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
PubChem CID162545768
Molecular FormulaC24H22AlF3N6O3
Molecular Weight526.46 g/mol
Exact Mass526.15
IUPAC Name(3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
SMILESC[C@@H]1[C@H]([AlH2])C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncc(C#N)cc32)C(=O)N1CC(F)(F)F
InChIInChI=1S/C24H20F3N6O3.Al.2H/c1-12-2-3-17(21(35)33(12)11-24(25,26)27)31-20(34)15-5-14-6-23(7-18(14)29-10-15)16-4-13(8-28)9-30-19(16)32-22(23)36;;;/h2,4-5,9-10,12,17H,3,6-7,11H2,1H3,(H,31,34)(H,30,32,36);;;/t12-,17+,23+;;;/m1.../s1
InChIKeyWCCASWGAXOEPBS-POZWBGRFSA-N
XLogP1.04
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
The IUPAC name of (3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (CID 162545768) is (3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide.
What is the SMILES notation for (3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
The canonical SMILES for (3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is C[C@@H]1[C@H]([AlH2])C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncc(C#N)cc32)C(=O)N1CC(F)(F)F.
What is the InChIKey of (3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
The InChIKey is WCCASWGAXOEPBS-POZWBGRFSA-N. The full InChI is InChI=1S/C24H20F3N6O3.Al.2H/c1-12-2-3-17(21(35)33(12)11-24(25,26)27)31-20(34)15-5-14-6-23(7-18(14)29-10-15)16-4-13(8-28)9-30-19(16)32-22(23)36;;;/h2,4-5,9-10,12,17H,3,6-7,11H2,1H3,(H,31,34)(H,30,32,36);;;/t12-,17+,23+;;;/m1.../s1.
What are the key properties of (3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?
(3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide has a molecular weight of 526.46 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S,5R,6R)-5-alumanyl-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-5-cyano-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is sourced from PubChem (CID 162545768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).