2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C32H32F3N7O2 — CID 171413646

About 2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 171413646) has the molecular formula C32H32F3N7O2 and a molecular weight of 603.65 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 171413646
• Molecular Formula: C32H32F3N7O2
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.26
• IUPAC Name: 2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4ccc(F)c5c4C[C@H]4C[C@@H]54)ncc23)C[C@@H]1CC#N
• InChI: InChI=1S/C32H32F3N7O2/c1-17(33)31(43)42-11-10-41(15-19(42)7-8-36)30-24-14-37-28(21-5-6-25(34)26-22-12-18(22)13-23(21)26)27(35)29(24)38-32(39-30)44-16-20-4-3-9-40(20)2/h5-6,14,18-20,22H,1,3-4,7,9-13,15-16H2,2H3/t18-,19+,20+,22-/m1/s1
• InChIKey: KWPYEJFWBKWXGY-FCIYXJNOSA-N
• XLogP: 4.52
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	4.52
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 2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 171413646) is 2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4ccc(F)c5c4C[C@H]4C[C@@H]54)ncc23)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is KWPYEJFWBKWXGY-FCIYXJNOSA-N. The full InChI is InChI=1S/C32H32F3N7O2/c1-17(33)31(43)42-11-10-41(15-19(42)7-8-36)30-24-14-37-28(21-5-6-25(34)26-22-12-18(22)13-23(21)26)27(35)29(24)38-32(39-30)44-16-20-4-3-9-40(20)2/h5-6,14,18-20,22H,1,3-4,7,9-13,15-16H2,2H3/t18-,19+,20+,22-/m1/s1.

What are the key properties of 2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 603.65 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-[(1aR,6aR)-2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 171413646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).