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

C28H25F3N6O3 — CID 69098086

IUPAC(6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide
SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncncc32)C(=O)N1CC(F)(F)F
InChIInChI=1S/C28H25F3N6O3/c1-15-19(16-5-3-2-4-6-16)8-21(25(39)37(15)13-28(29,30)31)35-24(38)18-7-17-9-27(10-22(17)33-11-18)20-12-32-14-34-23(20)36-26(27)40/h2-7,11-12,14-15,19,21H,8-10,13H2,1H3,(H,35,38)(H,32,34,36,40)/t15-,19-,21+,27+/m1/s1
InChIKeyXWGGMGIJGQPTMR-GYZUUGQHSA-N
MW550.54 g/mol
LogP2.93
Rot. Bonds4

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

(6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide (PubChem CID 69098086) has the molecular formula C28H25F3N6O3 and a molecular weight of 550.54 g/mol. Its IUPAC name is (6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide
PubChem CID69098086
Molecular FormulaC28H25F3N6O3
Molecular Weight550.54 g/mol
Exact Mass550.19
IUPAC Name(6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide
SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncncc32)C(=O)N1CC(F)(F)F
InChIInChI=1S/C28H25F3N6O3/c1-15-19(16-5-3-2-4-6-16)8-21(25(39)37(15)13-28(29,30)31)35-24(38)18-7-17-9-27(10-22(17)33-11-18)20-12-32-14-34-23(20)36-26(27)40/h2-7,11-12,14-15,19,21H,8-10,13H2,1H3,(H,35,38)(H,32,34,36,40)/t15-,19-,21+,27+/m1/s1
InChIKeyXWGGMGIJGQPTMR-GYZUUGQHSA-N
XLogP2.93
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide?
The IUPAC name of (6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide (CID 69098086) is (6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide.
What is the SMILES notation for (6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide?
The canonical SMILES for (6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide is C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncncc32)C(=O)N1CC(F)(F)F.
What is the InChIKey of (6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide?
The InChIKey is XWGGMGIJGQPTMR-GYZUUGQHSA-N. The full InChI is InChI=1S/C28H25F3N6O3/c1-15-19(16-5-3-2-4-6-16)8-21(25(39)37(15)13-28(29,30)31)35-24(38)18-7-17-9-27(10-22(17)33-11-18)20-12-32-14-34-23(20)36-26(27)40/h2-7,11-12,14-15,19,21H,8-10,13H2,1H3,(H,35,38)(H,32,34,36,40)/t15-,19-,21+,27+/m1/s1.
What are the key properties of (6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide?
(6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide has a molecular weight of 550.54 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-6'-oxospiro[5,7-dihydrocyclopenta[b]pyridine-6,5'-7H-pyrrolo[2,3-d]pyrimidine]-3-carboxamide is sourced from PubChem (CID 69098086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).