2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C34H33F4N7O2 — CID 171412192

About 2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171412192) has the molecular formula C34H33F4N7O2 and a molecular weight of 647.68 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171412192
• Molecular Formula: C34H33F4N7O2
• Molecular Weight: 647.68 g/mol
• Exact Mass: 647.26
• IUPAC Name: 2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5c4CC4CC54)ncc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C34H33F4N7O2/c1-18(35)32(46)45-9-8-43(16-21(45)13-39-2)31-25-14-40-29(22-4-5-26(37)27-23-10-19(23)11-24(22)27)28(38)30(25)41-33(42-31)47-17-34-6-3-7-44(34)15-20(36)12-34/h4-5,14,19-21,23H,1,3,6-13,15-17H2/t19?,20-,21+,23?,34+/m1/s1
• InChIKey: MRLTUQCRQNAFTK-IFIYJCMGSA-N
• XLogP: 5.00
• TPSA: 79.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.68
LogP ≤ 5	5.00
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 2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171412192) is 2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4ccc(F)c5c4CC4CC54)ncc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is MRLTUQCRQNAFTK-IFIYJCMGSA-N. The full InChI is InChI=1S/C34H33F4N7O2/c1-18(35)32(46)45-9-8-43(16-21(45)13-39-2)31-25-14-40-29(22-4-5-26(37)27-23-10-19(23)11-24(22)27)28(38)30(25)41-33(42-31)47-17-34-6-3-7-44(34)15-20(36)12-34/h4-5,14,19-21,23H,1,3,6-13,15-17H2/t19?,20-,21+,23?,34+/m1/s1.

What are the key properties of 2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 647.68 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(2R)-4-[8-fluoro-7-(2-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171412192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).