(E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide

C23H18F2N4O2 — CID 138737907

IUPAC(E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)n1
InChIInChI=1S/C23H18F2N4O2/c1-3-5-21(30)29-20-7-4-6-19(28-20)13-8-16-17(12-27-23(16)26-11-13)15-9-14(24)10-18(25)22(15)31-2/h3-12H,1-2H3,(H,26,27)(H,28,29,30)/b5-3+
InChIKeyRDLLDYUTOZKXCB-HWKANZROSA-N
MW420.42 g/mol
LogP5.09
Rot. Bonds5

About (E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide

(E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide (PubChem CID 138737907) has the molecular formula C23H18F2N4O2 and a molecular weight of 420.42 g/mol. Its IUPAC name is (E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide
PubChem CID138737907
Molecular FormulaC23H18F2N4O2
Molecular Weight420.42 g/mol
Exact Mass420.14
IUPAC Name(E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)n1
InChIInChI=1S/C23H18F2N4O2/c1-3-5-21(30)29-20-7-4-6-19(28-20)13-8-16-17(12-27-23(16)26-11-13)15-9-14(24)10-18(25)22(15)31-2/h3-12H,1-2H3,(H,26,27)(H,28,29,30)/b5-3+
InChIKeyRDLLDYUTOZKXCB-HWKANZROSA-N
XLogP5.09
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide?
The IUPAC name of (E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide (CID 138737907) is (E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide.
What is the SMILES notation for (E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide?
The canonical SMILES for (E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(-c2cnc3[nH]cc(-c4cc(F)cc(F)c4OC)c3c2)n1.
What is the InChIKey of (E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide?
The InChIKey is RDLLDYUTOZKXCB-HWKANZROSA-N. The full InChI is InChI=1S/C23H18F2N4O2/c1-3-5-21(30)29-20-7-4-6-19(28-20)13-8-16-17(12-27-23(16)26-11-13)15-9-14(24)10-18(25)22(15)31-2/h3-12H,1-2H3,(H,26,27)(H,28,29,30)/b5-3+.
What are the key properties of (E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide?
(E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide has a molecular weight of 420.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[3-(3,5-difluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]but-2-enamide is sourced from PubChem (CID 138737907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).