6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

C18H24F3N3O2 — CID 95545344

IUPAC6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc2c(cc1CN[C@@H](C)CC(F)(F)F)C(=O)N(C1CCCC1)C2
InChIInChI=1S/C18H24F3N3O2/c1-11(8-18(19,20)21)22-9-12-7-14-15(23-16(12)26-2)10-24(17(14)25)13-5-3-4-6-13/h7,11,13,22H,3-6,8-10H2,1-2H3/t11-/m0/s1
InChIKeyXBBPMKCXLMIYGR-NSHDSACASA-N
MW371.40 g/mol
LogP3.42
Rot. Bonds6

About 6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one

6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 95545344) has the molecular formula C18H24F3N3O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID95545344
Molecular FormulaC18H24F3N3O2
Molecular Weight371.40 g/mol
Exact Mass371.18
IUPAC Name6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1nc2c(cc1CN[C@@H](C)CC(F)(F)F)C(=O)N(C1CCCC1)C2
InChIInChI=1S/C18H24F3N3O2/c1-11(8-18(19,20)21)22-9-12-7-14-15(23-16(12)26-2)10-24(17(14)25)13-5-3-4-6-13/h7,11,13,22H,3-6,8-10H2,1-2H3/t11-/m0/s1
InChIKeyXBBPMKCXLMIYGR-NSHDSACASA-N
XLogP3.42
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Launch Full Analysis

Related Compounds

Synthesis of (E)-2-((2-(aminomethyl)-3-fluoroallyl)oxy)-6-cyclopropyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 138669966
Synthesis of (Z)-2-((2-(aminomethyl)-3-fluoroallyl)oxy)-6-cyclopropyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one
CID 138669968
N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,2-dimethylbutanamide
CID 56865714
2-Methoxy-7,7-dimethyl-6,7-dihydro-5H-pyrrolo[3,4-B]pyridin-5-one
CID 71743833
(2S,4R)-4-amino-N-isopropyl-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide
CID 56710509
(2S,4S)-4-amino-N-isopropyl-1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]pyrrolidine-2-carboxamide
CID 56722535
N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]tetrahydro-2H-pyran-4-carboxamide
CID 56865977
N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-4-fluorobenzamide
CID 56875170
N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,6-dimethylbenzamide
CID 56876561
N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(4-methyl-1H-pyrazol-1-yl)propanamide
CID 56867649
N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]propanamide
CID 56864569
N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-cyclopropylacetamide
CID 56863871

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 95545344) is 6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1nc2c(cc1CN[C@@H](C)CC(F)(F)F)C(=O)N(C1CCCC1)C2.
What is the InChIKey of 6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XBBPMKCXLMIYGR-NSHDSACASA-N. The full InChI is InChI=1S/C18H24F3N3O2/c1-11(8-18(19,20)21)22-9-12-7-14-15(23-16(12)26-2)10-24(17(14)25)13-5-3-4-6-13/h7,11,13,22H,3-6,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 371.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-2-methoxy-3-[[[(2S)-4,4,4-trifluorobutan-2-yl]amino]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 95545344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).