N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide

C31H30ClF2N5O2 — CID 171413572

About N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide

N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide (PubChem CID 171413572) has the molecular formula C31H30ClF2N5O2 and a molecular weight of 578.06 g/mol. Its IUPAC name is N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide
• PubChem CID: 171413572
• Molecular Formula: C31H30ClF2N5O2
• Molecular Weight: 578.06 g/mol
• Exact Mass: 577.21
• IUPAC Name: N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)NCCNC1=C(C#N)C(OC[C@@H]2CCCN2C)=NC2C=C(c3cccc4ccc(F)c(Cl)c34)C=CC12
• InChI: InChI=1S/C31H30ClF2N5O2/c1-18(33)30(40)37-13-12-36-29-23-10-8-20(22-7-3-5-19-9-11-25(34)28(32)27(19)22)15-26(23)38-31(24(29)16-35)41-17-21-6-4-14-39(21)2/h3,5,7-11,15,21,23,26,36H,1,4,6,12-14,17H2,2H3,(H,37,40)/t21-,23?,26?/m0/s1
• InChIKey: FWRRNJWXYCVDEX-ZMWWRJPQSA-N
• XLogP: 5.06
• TPSA: 89.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.06
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide (CID 171413572) is N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide.

What is the SMILES notation for N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide?

The canonical SMILES for N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)NCCNC1=C(C#N)C(OC[C@@H]2CCCN2C)=NC2C=C(c3cccc4ccc(F)c(Cl)c34)C=CC12.

What is the InChIKey of N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide?

The InChIKey is FWRRNJWXYCVDEX-ZMWWRJPQSA-N. The full InChI is InChI=1S/C31H30ClF2N5O2/c1-18(33)30(40)37-13-12-36-29-23-10-8-20(22-7-3-5-19-9-11-25(34)28(32)27(19)22)15-26(23)38-31(24(29)16-35)41-17-21-6-4-14-39(21)2/h3,5,7-11,15,21,23,26,36H,1,4,6,12-14,17H2,2H3,(H,37,40)/t21-,23?,26?/m0/s1.

What are the key properties of N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide?

N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide has a molecular weight of 578.06 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[7-(8-chloro-7-fluoronaphthalen-1-yl)-3-cyano-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4a,8a-dihydroquinolin-4-yl]amino]ethyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 171413572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).