(7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

C22H22F5N5O3 — CID 129212923

IUPAC(7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC=NN(/C=C(\C)N1C(=O)c2c(C)cc(-c3cncc(OCC(F)F)c3)nc2[C@H]1OC)CC(F)(F)F
InChIInChI=1S/C22H22F5N5O3/c1-12-5-16(14-6-15(8-29-7-14)35-10-17(23)24)30-19-18(12)20(33)32(21(19)34-4)13(2)9-31(28-3)11-22(25,26)27/h5-9,17,21H,3,10-11H2,1-2,4H3/b13-9+/t21-/m1/s1
InChIKeyXKDJSMFTHNSJMH-XYJBSGBBSA-N
MW499.44 g/mol
LogP4.54
Rot. Bonds9

About (7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

(7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 129212923) has the molecular formula C22H22F5N5O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is (7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID129212923
Molecular FormulaC22H22F5N5O3
Molecular Weight499.44 g/mol
Exact Mass499.16
IUPAC Name(7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC=NN(/C=C(\C)N1C(=O)c2c(C)cc(-c3cncc(OCC(F)F)c3)nc2[C@H]1OC)CC(F)(F)F
InChIInChI=1S/C22H22F5N5O3/c1-12-5-16(14-6-15(8-29-7-14)35-10-17(23)24)30-19-18(12)20(33)32(21(19)34-4)13(2)9-31(28-3)11-22(25,26)27/h5-9,17,21H,3,10-11H2,1-2,4H3/b13-9+/t21-/m1/s1
InChIKeyXKDJSMFTHNSJMH-XYJBSGBBSA-N
XLogP4.54
TPSA80.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 129212923) is (7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is C=NN(/C=C(\C)N1C(=O)c2c(C)cc(-c3cncc(OCC(F)F)c3)nc2[C@H]1OC)CC(F)(F)F.
What is the InChIKey of (7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is XKDJSMFTHNSJMH-XYJBSGBBSA-N. The full InChI is InChI=1S/C22H22F5N5O3/c1-12-5-16(14-6-15(8-29-7-14)35-10-17(23)24)30-19-18(12)20(33)32(21(19)34-4)13(2)9-31(28-3)11-22(25,26)27/h5-9,17,21H,3,10-11H2,1-2,4H3/b13-9+/t21-/m1/s1.
What are the key properties of (7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?
(7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 499.44 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-[5-(2,2-difluoroethoxy)-3-pyridinyl]-7-methoxy-4-methyl-6-[(E)-1-[(methylideneamino)-(2,2,2-trifluoroethyl)amino]prop-1-en-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 129212923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).