(E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide

C41H36FN5O3 — CID 59322678

IUPAC(E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncc(C#N)c(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1
InChIInChI=1S/C41H36FN5O3/c1-47(2)21-11-20-36(48)45-34-19-10-17-31(23-34)37-38-39(32(24-43)25-44-41(38)50-40(37)30-15-7-4-8-16-30)46-35(29-13-5-3-6-14-29)27-49-26-28-12-9-18-33(42)22-28/h3-20,22-23,25,35H,21,26-27H2,1-2H3,(H,44,46)(H,45,48)/b20-11+/t35-/m1/s1
InChIKeyGPCBHSAPECMWQO-IVCMUHMXSA-N
MW665.77 g/mol
LogP8.60
Rot. Bonds13

About (E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 59322678) has the molecular formula C41H36FN5O3 and a molecular weight of 665.77 g/mol. Its IUPAC name is (E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID59322678
Molecular FormulaC41H36FN5O3
Molecular Weight665.77 g/mol
Exact Mass665.28
IUPAC Name(E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncc(C#N)c(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1
InChIInChI=1S/C41H36FN5O3/c1-47(2)21-11-20-36(48)45-34-19-10-17-31(23-34)37-38-39(32(24-43)25-44-41(38)50-40(37)30-15-7-4-8-16-30)46-35(29-13-5-3-6-14-29)27-49-26-28-12-9-18-33(42)22-28/h3-20,22-23,25,35H,21,26-27H2,1-2H3,(H,44,46)(H,45,48)/b20-11+/t35-/m1/s1
InChIKeyGPCBHSAPECMWQO-IVCMUHMXSA-N
XLogP8.60
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.77
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide (CID 59322678) is (E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncc(C#N)c(N[C@H](COCc4cccc(F)c4)c4ccccc4)c23)c1.
What is the InChIKey of (E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is GPCBHSAPECMWQO-IVCMUHMXSA-N. The full InChI is InChI=1S/C41H36FN5O3/c1-47(2)21-11-20-36(48)45-34-19-10-17-31(23-34)37-38-39(32(24-43)25-44-41(38)50-40(37)30-15-7-4-8-16-30)46-35(29-13-5-3-6-14-29)27-49-26-28-12-9-18-33(42)22-28/h3-20,22-23,25,35H,21,26-27H2,1-2H3,(H,44,46)(H,45,48)/b20-11+/t35-/m1/s1.
What are the key properties of (E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 665.77 g/mol, XLogP of 8.60, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[5-cyano-4-[[(1S)-2-[(3-fluorophenyl)methoxy]-1-phenylethyl]amino]-2-phenylfuro[2,3-b]pyridin-3-yl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 59322678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).