(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide

C26H26FN5O — CID 135237744

IUPAC(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-c2cnc3c(c2)c(-c2ccnc(F)c2)cn3C)c1
InChIInChI=1S/C26H26FN5O/c1-30(2)12-6-9-25(33)32(4)21-8-5-7-18(13-21)20-14-22-23(17-31(3)26(22)29-16-20)19-10-11-28-24(27)15-19/h5-11,13-17H,12H2,1-4H3/b9-6+
InChIKeyFRFQIGLYPAOGLX-RMKNXTFCSA-N
MW443.53 g/mol
LogP4.52
Rot. Bonds6

About (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide

(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide (PubChem CID 135237744) has the molecular formula C26H26FN5O and a molecular weight of 443.53 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide
PubChem CID135237744
Molecular FormulaC26H26FN5O
Molecular Weight443.53 g/mol
Exact Mass443.21
IUPAC Name(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-c2cnc3c(c2)c(-c2ccnc(F)c2)cn3C)c1
InChIInChI=1S/C26H26FN5O/c1-30(2)12-6-9-25(33)32(4)21-8-5-7-18(13-21)20-14-22-23(17-31(3)26(22)29-16-20)19-10-11-28-24(27)15-19/h5-11,13-17H,12H2,1-4H3/b9-6+
InChIKeyFRFQIGLYPAOGLX-RMKNXTFCSA-N
XLogP4.52
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide (CID 135237744) is (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide is CN(C)C/C=C/C(=O)N(C)c1cccc(-c2cnc3c(c2)c(-c2ccnc(F)c2)cn3C)c1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide?
The InChIKey is FRFQIGLYPAOGLX-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H26FN5O/c1-30(2)12-6-9-25(33)32(4)21-8-5-7-18(13-21)20-14-22-23(17-31(3)26(22)29-16-20)19-10-11-28-24(27)15-19/h5-11,13-17H,12H2,1-4H3/b9-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide?
(E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide has a molecular weight of 443.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[3-[3-(2-fluoro-4-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide is sourced from PubChem (CID 135237744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).