6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile

C33H39FN6O2 — CID 171412840

About 6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile

6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile (PubChem CID 171412840) has the molecular formula C33H39FN6O2 and a molecular weight of 570.71 g/mol. Its IUPAC name is 6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 171412840
• Molecular Formula: C33H39FN6O2
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.31
• IUPAC Name: 6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(C2=C(C#N)C(OC[C@@H]3CCCN3C)=NC3N=C(c4cccc5c4CCCC5)C(F)=CC23)[C@@H](C)C1
• InChI: InChI=1S/C33H39FN6O2/c1-4-29(41)39-15-16-40(21(2)19-39)31-26-17-28(34)30(25-13-7-10-22-9-5-6-12-24(22)25)36-32(26)37-33(27(31)18-35)42-20-23-11-8-14-38(23)3/h4,7,10,13,17,21,23,26,32H,1,5-6,8-9,11-12,14-16,19-20H2,2-3H3/t21-,23-,26?,32?/m0/s1
• InChIKey: SYAXYCYTQQDOIA-SKNRCEBHSA-N
• XLogP: 4.18
• TPSA: 84.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile (CID 171412840) is 6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(C2=C(C#N)C(OC[C@@H]3CCCN3C)=NC3N=C(c4cccc5c4CCCC5)C(F)=CC23)[C@@H](C)C1.

What is the InChIKey of 6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile?

The InChIKey is SYAXYCYTQQDOIA-SKNRCEBHSA-N. The full InChI is InChI=1S/C33H39FN6O2/c1-4-29(41)39-15-16-40(21(2)19-39)31-26-17-28(34)30(25-13-7-10-22-9-5-6-12-24(22)25)36-32(26)37-33(27(31)18-35)42-20-23-11-8-14-38(23)3/h4,7,10,13,17,21,23,26,32H,1,5-6,8-9,11-12,14-16,19-20H2,2-3H3/t21-,23-,26?,32?/m0/s1.

What are the key properties of 6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile?

6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile has a molecular weight of 570.71 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 171412840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).