(7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

C21H20F3N5O3 — CID 66743346

IUPAC(7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ncc(-c2ccc3c(n2)[C@H](C)N(c2cnn(CC(F)(F)F)c2)C3=O)cc1OC
InChIInChI=1S/C21H20F3N5O3/c1-4-32-19-17(31-3)7-13(8-25-19)16-6-5-15-18(27-16)12(2)29(20(15)30)14-9-26-28(10-14)11-21(22,23)24/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1
InChIKeyNYTZJGHTUKQHEH-LBPRGKRZSA-N
MW447.42 g/mol
LogP4.03
Rot. Bonds6

About (7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

(7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 66743346) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is (7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID66743346
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name(7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ncc(-c2ccc3c(n2)[C@H](C)N(c2cnn(CC(F)(F)F)c2)C3=O)cc1OC
InChIInChI=1S/C21H20F3N5O3/c1-4-32-19-17(31-3)7-13(8-25-19)16-6-5-15-18(27-16)12(2)29(20(15)30)14-9-26-28(10-14)11-21(22,23)24/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1
InChIKeyNYTZJGHTUKQHEH-LBPRGKRZSA-N
XLogP4.03
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 66743346) is (7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is CCOc1ncc(-c2ccc3c(n2)[C@H](C)N(c2cnn(CC(F)(F)F)c2)C3=O)cc1OC.
What is the InChIKey of (7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is NYTZJGHTUKQHEH-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-4-32-19-17(31-3)7-13(8-25-19)16-6-5-15-18(27-16)12(2)29(20(15)30)14-9-26-28(10-14)11-21(22,23)24/h5-10,12H,4,11H2,1-3H3/t12-/m0/s1.
What are the key properties of (7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
(7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 447.42 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(6-ethoxy-5-methoxy-3-pyridinyl)-7-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 66743346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).