(E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

C20H17N5O2 — CID 118264275

IUPAC(E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1c[nH]c2ncc(-c3ccc(OCC4CC4)nc3)cc12)C(N)=O
InChIInChI=1S/C20H17N5O2/c21-7-14(19(22)26)5-16-10-25-20-17(16)6-15(9-24-20)13-3-4-18(23-8-13)27-11-12-1-2-12/h3-6,8-10,12H,1-2,11H2,(H2,22,26)(H,24,25)/b14-5+
InChIKeyOWDWWNFBHAVVCO-LHHJGKSTSA-N
MW359.39 g/mol
LogP2.81
Rot. Bonds6

About (E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide

(E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118264275) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118264275
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name(E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESN#C/C(=C\c1c[nH]c2ncc(-c3ccc(OCC4CC4)nc3)cc12)C(N)=O
InChIInChI=1S/C20H17N5O2/c21-7-14(19(22)26)5-16-10-25-20-17(16)6-15(9-24-20)13-3-4-18(23-8-13)27-11-12-1-2-12/h3-6,8-10,12H,1-2,11H2,(H2,22,26)(H,24,25)/b14-5+
InChIKeyOWDWWNFBHAVVCO-LHHJGKSTSA-N
XLogP2.81
TPSA117.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267650
(E)-2-cyano-3-[2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267930
(E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267662
(E)-3-[5-[6-(2-methylpropoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264214
(E)-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264218
(E)-2-methyl-3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enenitrile
CID 122705616
(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166513043
(E)-2-cyano-3-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421313
(E)-2-cyano-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 166513040
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 144894319
5-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 118264192
(2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile
CID 118267633

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (CID 118264275) is (E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is N#C/C(=C\c1c[nH]c2ncc(-c3ccc(OCC4CC4)nc3)cc12)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is OWDWWNFBHAVVCO-LHHJGKSTSA-N. The full InChI is InChI=1S/C20H17N5O2/c21-7-14(19(22)26)5-16-10-25-20-17(16)6-15(9-24-20)13-3-4-18(23-8-13)27-11-12-1-2-12/h3-6,8-10,12H,1-2,11H2,(H2,22,26)(H,24,25)/b14-5+.
What are the key properties of (E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 359.39 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118264275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).