4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

C38H44FN7O2 — CID 157262338

About 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (PubChem CID 157262338) has the molecular formula C38H44FN7O2 and a molecular weight of 649.82 g/mol. Its IUPAC name is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• PubChem CID: 157262338
• Molecular Formula: C38H44FN7O2
• Molecular Weight: 649.82 g/mol
• Exact Mass: 649.35
• IUPAC Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(OC3CCN(C(CC)CF)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C38H44FN7O2/c1-4-28(22-39)43-17-13-30(14-18-43)48-38-32(23-41)37(45-20-21-46(35(47)5-2)29(24-45)12-16-40)31-15-19-44(25-33(31)42-38)34-11-7-10-27-9-6-8-26(3)36(27)34/h5-11,28-30H,2,4,12-15,17-22,24-25H2,1,3H3/t28?,29-/m0/s1
• InChIKey: UTPITPNDBWIOEY-XIJSCUBXSA-N
• XLogP: 5.69
• TPSA: 99.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.82
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile (CID 157262338) is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(OC3CCN(C(CC)CF)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

The InChIKey is UTPITPNDBWIOEY-XIJSCUBXSA-N. The full InChI is InChI=1S/C38H44FN7O2/c1-4-28(22-39)43-17-13-30(14-18-43)48-38-32(23-41)37(45-20-21-46(35(47)5-2)29(24-45)12-16-40)31-15-19-44(25-33(31)42-38)34-11-7-10-27-9-6-8-26(3)36(27)34/h5-11,28-30H,2,4,12-15,17-22,24-25H2,1,3H3/t28?,29-/m0/s1.

What are the key properties of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile?

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile has a molecular weight of 649.82 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[1-(1-fluorobutan-2-yl)piperidin-4-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-3-carbonitrile is sourced from PubChem (CID 157262338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).