3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

C30H28F5N5O2 — CID 134390401

IUPAC3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](NCC(F)(F)c2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChIInChI=1S/C30H28F5N5O2/c1-17-21(18-6-3-2-4-7-18)11-23(26(41)40(17)16-30(33,34)35)38-15-29(31,32)20-10-19-12-28(13-24(19)37-14-20)22-8-5-9-36-25(22)39-27(28)42/h2-10,14,17,21,23,38H,11-13,15-16H2,1H3,(H,36,39,42)/t17-,21-,23+,28?/m1/s1
InChIKeyZQMWODQNMOJGST-DCWORGORSA-N
MW585.58 g/mol
LogP4.48
Rot. Bonds6

About 3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (PubChem CID 134390401) has the molecular formula C30H28F5N5O2 and a molecular weight of 585.58 g/mol. Its IUPAC name is 3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.

Molecular Properties

Compound Name3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
PubChem CID134390401
Molecular FormulaC30H28F5N5O2
Molecular Weight585.58 g/mol
Exact Mass585.22
IUPAC Name3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)C[C@H](NCC(F)(F)c2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChIInChI=1S/C30H28F5N5O2/c1-17-21(18-6-3-2-4-7-18)11-23(26(41)40(17)16-30(33,34)35)38-15-29(31,32)20-10-19-12-28(13-24(19)37-14-20)22-8-5-9-36-25(22)39-27(28)42/h2-10,14,17,21,23,38H,11-13,15-16H2,1H3,(H,36,39,42)/t17-,21-,23+,28?/m1/s1
InChIKeyZQMWODQNMOJGST-DCWORGORSA-N
XLogP4.48
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
The IUPAC name of 3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (CID 134390401) is 3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.
What is the SMILES notation for 3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
The canonical SMILES for 3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is C[C@@H]1[C@H](c2ccccc2)C[C@H](NCC(F)(F)c2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F.
What is the InChIKey of 3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
The InChIKey is ZQMWODQNMOJGST-DCWORGORSA-N. The full InChI is InChI=1S/C30H28F5N5O2/c1-17-21(18-6-3-2-4-7-18)11-23(26(41)40(17)16-30(33,34)35)38-15-29(31,32)20-10-19-12-28(13-24(19)37-14-20)22-8-5-9-36-25(22)39-27(28)42/h2-10,14,17,21,23,38H,11-13,15-16H2,1H3,(H,36,39,42)/t17-,21-,23+,28?/m1/s1.
What are the key properties of 3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?
3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one has a molecular weight of 585.58 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[1,1-difluoro-2-[[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-3-yl]amino]ethyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is sourced from PubChem (CID 134390401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).