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

C27H28FN5O2 — CID 135238002

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

(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide (PubChem CID 135238002) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide
• PubChem CID: 135238002
• Molecular Formula: C27H28FN5O2
• Molecular Weight: 473.55 g/mol
• Exact Mass: 473.22
• IUPAC Name: (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide
• SMILES: COc1cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)cc(N(C)C(=O)/C=C/CN(C)C)c1F
• InChI: InChI=1S/C27H28FN5O2/c1-17-11-18(8-9-29-17)22-16-31-27-21(22)12-20(15-30-27)19-13-23(26(28)24(14-19)35-5)33(4)25(34)7-6-10-32(2)3/h6-9,11-16H,10H2,1-5H3,(H,30,31)/b7-6+
• InChIKey: RDGQYBNOWAWYJE-VOTSOKGWSA-N
• XLogP: 4.83
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.55
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide (CID 135238002) is (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide is COc1cc(-c2cnc3[nH]cc(-c4ccnc(C)c4)c3c2)cc(N(C)C(=O)/C=C/CN(C)C)c1F.

What is the InChIKey of (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide?

The InChIKey is RDGQYBNOWAWYJE-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-17-11-18(8-9-29-17)22-16-31-27-21(22)12-20(15-30-27)19-13-23(26(28)24(14-19)35-5)33(4)25(34)7-6-10-32(2)3/h6-9,11-16H,10H2,1-5H3,(H,30,31)/b7-6+.

What are the key properties of (E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide?

(E)-4-(dimethylamino)-N-[2-fluoro-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide has a molecular weight of 473.55 g/mol, XLogP of 4.83, 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-3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylbut-2-enamide is sourced from PubChem (CID 135238002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).