N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide

C22H19N5O3 — CID 122421378

IUPACN-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)cn(C)c1=O
InChIInChI=1S/C22H19N5O3/c1-4-19(28)26-18-8-15(12-27(2)22(18)29)14-7-16-17(11-25-21(16)24-10-14)13-5-6-23-20(9-13)30-3/h4-12H,1H2,2-3H3,(H,24,25)(H,26,28)
InChIKeyHLXBXVTZUGGOGU-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.12
Rot. Bonds5

About N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide

N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide (PubChem CID 122421378) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide
PubChem CID122421378
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC NameN-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)cn(C)c1=O
InChIInChI=1S/C22H19N5O3/c1-4-19(28)26-18-8-15(12-27(2)22(18)29)14-7-16-17(11-25-21(16)24-10-14)13-5-6-23-20(9-13)30-3/h4-12H,1H2,2-3H3,(H,24,25)(H,26,28)
InChIKeyHLXBXVTZUGGOGU-UHFFFAOYSA-N
XLogP3.12
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-propan-2-yl-2-pyridinyl]prop-2-enamide
CID 122421946
N-[4-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-phenoxy-2-pyridinyl]prop-2-enamide
CID 122421803
N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 122421633
N-[2-oxo-1-[2-(propan-2-ylamino)ethyl]-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]prop-2-enamide
CID 122421528
(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide
CID 135238352
N-[5-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide
CID 122421618
N-[3-[3-[2-(methylamino)-4-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
CID 122421655
N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide
CID 153279968
(E)-3-[6-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]prop-2-enamide
CID 122421479
(E)-2-cyano-3-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421313
[3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
CID 135238049
N-[5-[3-(3-cyanophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-ethoxy-3-pyridinyl]prop-2-enamide
CID 135238208

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide (CID 122421378) is N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)cn(C)c1=O.
What is the InChIKey of N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide?
The InChIKey is HLXBXVTZUGGOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-4-19(28)26-18-8-15(12-27(2)22(18)29)14-7-16-17(11-25-21(16)24-10-14)13-5-6-23-20(9-13)30-3/h4-12H,1H2,2-3H3,(H,24,25)(H,26,28).
What are the key properties of N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide?
N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide has a molecular weight of 401.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-methyl-2-oxo-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 122421378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).