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

C26H25F2N5O2 — CID 135238011

IUPAC(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(N(C)C(=O)/C=C/CN(C)C)c1F
InChIInChI=1S/C26H25F2N5O2/c1-32(2)9-5-6-24(34)33(3)21-11-17(12-22(35-4)25(21)28)18-10-19-20(15-31-26(19)30-14-18)16-7-8-29-23(27)13-16/h5-8,10-15H,9H2,1-4H3,(H,30,31)/b6-5+
InChIKeyGTLNQRZBSDTQJM-AATRIKPKSA-N
MW477.52 g/mol
LogP4.66
Rot. Bonds7

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

(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide (PubChem CID 135238011) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide
PubChem CID135238011
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide
SMILESCOc1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(N(C)C(=O)/C=C/CN(C)C)c1F
InChIInChI=1S/C26H25F2N5O2/c1-32(2)9-5-6-24(34)33(3)21-11-17(12-22(35-4)25(21)28)18-10-19-20(15-31-26(19)30-14-18)16-7-8-29-23(27)13-16/h5-8,10-15H,9H2,1-4H3,(H,30,31)/b6-5+
InChIKeyGTLNQRZBSDTQJM-AATRIKPKSA-N
XLogP4.66
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
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'}

Analyze (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide (CID 135238011) is (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide is COc1cc(-c2cnc3[nH]cc(-c4ccnc(F)c4)c3c2)cc(N(C)C(=O)/C=C/CN(C)C)c1F.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide?
The InChIKey is GTLNQRZBSDTQJM-AATRIKPKSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-32(2)9-5-6-24(34)33(3)21-11-17(12-22(35-4)25(21)28)18-10-19-20(15-31-26(19)30-14-18)16-7-8-29-23(27)13-16/h5-8,10-15H,9H2,1-4H3,(H,30,31)/b6-5+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide?
(E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide has a molecular weight of 477.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2-fluoro-5-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxyphenyl]-N-methylbut-2-enamide is sourced from PubChem (CID 135238011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).