4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile

C21H20FN5O — CID 146609997

IUPAC4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile
SMILESC=N/C=C\c1c(C)c2ccc(Nc3ccc(C#N)c(OCCF)c3)nc2n1C
InChIInChI=1S/C21H20FN5O/c1-14-17-6-7-20(26-21(17)27(3)18(14)8-10-24-2)25-16-5-4-15(13-23)19(12-16)28-11-9-22/h4-8,10,12H,2,9,11H2,1,3H3,(H,25,26)/b10-8-
InChIKeyPVIPRMYDZGREBB-NTMALXAHSA-N
MW377.42 g/mol
LogP4.52
Rot. Bonds7

About 4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile

4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile (PubChem CID 146609997) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile.

Molecular Properties

Compound Name4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile
PubChem CID146609997
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile
SMILESC=N/C=C\c1c(C)c2ccc(Nc3ccc(C#N)c(OCCF)c3)nc2n1C
InChIInChI=1S/C21H20FN5O/c1-14-17-6-7-20(26-21(17)27(3)18(14)8-10-24-2)25-16-5-4-15(13-23)19(12-16)28-11-9-22/h4-8,10,12H,2,9,11H2,1,3H3,(H,25,26)/b10-8-
InChIKeyPVIPRMYDZGREBB-NTMALXAHSA-N
XLogP4.52
TPSA75.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile?
The IUPAC name of 4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile (CID 146609997) is 4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile.
What is the SMILES notation for 4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile?
The canonical SMILES for 4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile is C=N/C=C\c1c(C)c2ccc(Nc3ccc(C#N)c(OCCF)c3)nc2n1C.
What is the InChIKey of 4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile?
The InChIKey is PVIPRMYDZGREBB-NTMALXAHSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-14-17-6-7-20(26-21(17)27(3)18(14)8-10-24-2)25-16-5-4-15(13-23)19(12-16)28-11-9-22/h4-8,10,12H,2,9,11H2,1,3H3,(H,25,26)/b10-8-.
What are the key properties of 4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile?
4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile has a molecular weight of 377.42 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-dimethyl-2-[(Z)-2-(methylideneamino)ethenyl]pyrrolo[2,3-b]pyridin-6-yl]amino]-2-(2-fluoroethoxy)benzonitrile is sourced from PubChem (CID 146609997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).