7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile

C34H33F2N7O2 — CID 171413673

About 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile

7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile (PubChem CID 171413673) has the molecular formula C34H33F2N7O2 and a molecular weight of 609.68 g/mol. Its IUPAC name is 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
• PubChem CID: 171413673
• Molecular Formula: C34H33F2N7O2
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.27
• IUPAC Name: 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile
• SMILES: [C-]#[N+]C[C@H]1CN(c2c(C#N)c(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4cccc5c4C4CC4C5)ncc23)CCN1C(=O)C=C
• InChI: InChI=1S/C34H33F2N7O2/c1-4-28(44)43-9-8-42(17-23(43)14-38-2)33-26(13-37)34(45-18-22-12-21(35)16-41(22)3)40-32-27(33)15-39-31(30(32)36)24-7-5-6-19-10-20-11-25(20)29(19)24/h4-7,15,20-23,25H,1,8-12,14,16-18H2,3H3/t20?,21-,22+,23+,25?/m1/s1
• InChIKey: ATQAZLWSVOCLKR-ZBPNNZRHSA-N
• XLogP: 4.51
• TPSA: 89.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile?

The IUPAC name of 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile (CID 171413673) is 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile.

What is the SMILES notation for 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile?

The canonical SMILES for 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile is [C-]#[N+]C[C@H]1CN(c2c(C#N)c(OC[C@@H]3C[C@@H](F)CN3C)nc3c(F)c(-c4cccc5c4C4CC4C5)ncc23)CCN1C(=O)C=C.

What is the InChIKey of 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile?

The InChIKey is ATQAZLWSVOCLKR-ZBPNNZRHSA-N. The full InChI is InChI=1S/C34H33F2N7O2/c1-4-28(44)43-9-8-42(17-23(43)14-38-2)33-26(13-37)34(45-18-22-12-21(35)16-41(22)3)40-32-27(33)15-39-31(30(32)36)24-7-5-6-19-10-20-11-25(20)29(19)24/h4-7,15,20-23,25H,1,8-12,14,16-18H2,3H3/t20?,21-,22+,23+,25?/m1/s1.

What are the key properties of 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile?

7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile has a molecular weight of 609.68 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 171413673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).