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

C19H17N5O2 — CID 118267650

IUPAC(E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCC(C)(O)c1ccc(-c2cnc3[nH]cc(/C=C(\C#N)C(N)=O)c3c2)cn1
InChIInChI=1S/C19H17N5O2/c1-19(2,26)16-4-3-11(8-22-16)13-6-15-14(5-12(7-20)17(21)25)10-24-18(15)23-9-13/h3-6,8-10,26H,1-2H3,(H2,21,25)(H,23,24)/b12-5+
InChIKeyZQMACLPYHRLSFX-LFYBBSHMSA-N
MW347.38 g/mol
LogP2.24
Rot. Bonds4

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

(E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide (PubChem CID 118267650) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
PubChem CID118267650
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC Name(E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
SMILESCC(C)(O)c1ccc(-c2cnc3[nH]cc(/C=C(\C#N)C(N)=O)c3c2)cn1
InChIInChI=1S/C19H17N5O2/c1-19(2,26)16-4-3-11(8-22-16)13-6-15-14(5-12(7-20)17(21)25)10-24-18(15)23-9-13/h3-6,8-10,26H,1-2H3,(H2,21,25)(H,23,24)/b12-5+
InChIKeyZQMACLPYHRLSFX-LFYBBSHMSA-N
XLogP2.24
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.24
H-Bond Donors ≤ 53
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-(cyclopropylmethoxy)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264275
(E)-2-cyano-3-[5-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267662
(E)-2-cyano-3-[2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
CID 118267648
(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)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
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
(E)-3-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264218
(2E)-3-oxo-2-[(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methylidene]butanenitrile
CID 118267633
(E)-2-cyano-3-[3-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide
CID 122421692
(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-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The IUPAC name of (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) is (E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-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-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is CC(C)(O)c1ccc(-c2cnc3[nH]cc(/C=C(\C#N)C(N)=O)c3c2)cn1.
What is the InChIKey of (E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
The InChIKey is ZQMACLPYHRLSFX-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-19(2,26)16-4-3-11(8-22-16)13-6-15-14(5-12(7-20)17(21)25)10-24-18(15)23-9-13/h3-6,8-10,26H,1-2H3,(H2,21,25)(H,23,24)/b12-5+.
What are the key properties of (E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide?
(E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide has a molecular weight of 347.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide is sourced from PubChem (CID 118267650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).