(3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one

C24H25F3N4O3 — CID 131995265

IUPAC(3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one
SMILESC=C/C(=C\C(=C/C)OC)c1cc(C)c2c(n1)[C@]1(CCOC1)N(c1cnn(CC(F)(F)F)c1)C2=O
InChIInChI=1S/C24H25F3N4O3/c1-5-16(10-18(6-2)33-4)19-9-15(3)20-21(29-19)23(7-8-34-14-23)31(22(20)32)17-11-28-30(12-17)13-24(25,26)27/h5-6,9-12H,1,7-8,13-14H2,2-4H3/b16-10+,18-6+/t23-/m1/s1
InChIKeyOMEAMAQQLCYPLK-PHBPJSNVSA-N
MW474.48 g/mol
LogP4.54
Rot. Bonds6

About (3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one

(3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one (PubChem CID 131995265) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is (3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one.

Molecular Properties

Compound Name(3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one
PubChem CID131995265
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name(3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one
SMILESC=C/C(=C\C(=C/C)OC)c1cc(C)c2c(n1)[C@]1(CCOC1)N(c1cnn(CC(F)(F)F)c1)C2=O
InChIInChI=1S/C24H25F3N4O3/c1-5-16(10-18(6-2)33-4)19-9-15(3)20-21(29-19)23(7-8-34-14-23)31(22(20)32)17-11-28-30(12-17)13-24(25,26)27/h5-6,9-12H,1,7-8,13-14H2,2-4H3/b16-10+,18-6+/t23-/m1/s1
InChIKeyOMEAMAQQLCYPLK-PHBPJSNVSA-N
XLogP4.54
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-methoxy-N,2-dimethyl-3-[2-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]prop-2-enylideneamino]prop-2-enamide
CID 171924539
(3S,4R)-3-hydroxy-2'-(5-methoxy-3-pyridinyl)-4,4'-dimethyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 134423807
3-hydroxy-2'-(5-methoxy-3-pyridinyl)-4,4'-dimethyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[cyclopentane-1,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 123718641
(2R)-2'-[2-[(Z)-2-methoxy-3-methyl-1-propan-2-yloxybut-1-enyl]iminoethyl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-2,7'-pyrrolo[3,4-b]pyridine]-5'-one
CID 171924540
2-(5-methoxy-3-pyridinyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[5H-pyrrolo[3,4-b]pyridine-7,3'-oxolane]-5-ol
CID 162618171
2-[5-[(dimethylamino)methylamino]-6-methoxy-3-pyridinyl]-4,7,7-trimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
CID 162589372
N,N-dimethyl-1-[5-[4,7,7-trimethyl-5-oxo-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-2-yl]-3-pyridinyl]methanesulfonamide
CID 158464866
6-chloro-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 86661971
2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 88570873
(7S)-2-(5,6-dimethoxy-3-pyridinyl)-4-methyl-7-(oxolan-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 162567563
2-[5-methoxy-6-(methylamino)-3-pyridinyl]-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
CID 131995162
methyl 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]prop-2-enoate
CID 171137620

Frequently Asked Questions

What is the IUPAC name of (3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one?
The IUPAC name of (3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one (CID 131995265) is (3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one.
What is the SMILES notation for (3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one?
The canonical SMILES for (3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one is C=C/C(=C\C(=C/C)OC)c1cc(C)c2c(n1)[C@]1(CCOC1)N(c1cnn(CC(F)(F)F)c1)C2=O.
What is the InChIKey of (3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one?
The InChIKey is OMEAMAQQLCYPLK-PHBPJSNVSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c1-5-16(10-18(6-2)33-4)19-9-15(3)20-21(29-19)23(7-8-34-14-23)31(22(20)32)17-11-28-30(12-17)13-24(25,26)27/h5-6,9-12H,1,7-8,13-14H2,2-4H3/b16-10+,18-6+/t23-/m1/s1.
What are the key properties of (3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one?
(3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one has a molecular weight of 474.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-[(3E,5E)-5-methoxyhepta-1,3,5-trien-3-yl]-4'-methyl-6'-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]spiro[oxolane-3,7'-pyrrolo[3,4-b]pyridine]-5'-one is sourced from PubChem (CID 131995265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).