acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C35H34ClF4N7O2 — CID 154644491

About acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 154644491) has the molecular formula C35H34ClF4N7O2 and a molecular weight of 696.15 g/mol. Its IUPAC name is acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 154644491
• Molecular Formula: C35H34ClF4N7O2
• Molecular Weight: 696.15 g/mol
• Exact Mass: 695.24
• IUPAC Name: acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)CC4)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1.CC#N
• InChI: InChI=1S/C33H31ClF4N6O2.C2H3N/c1-19(35)31(45)43-14-12-42(13-15-43)30-23-16-39-28(22-5-2-4-20-6-7-24(37)26(34)25(20)22)27(38)29(23)40-32(41-30)46-18-33-9-3-11-44(33)17-21(36)8-10-33;1-2-3/h2,4-7,16,21H,1,3,8-15,17-18H2;1H3
• InChIKey: GUMDJKJVBGXJFH-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 98.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.15
LogP ≤ 5	6.78
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 acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 154644491) is acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CC(F)CC4)nc3c(F)c(-c4cccc5ccc(F)c(Cl)c45)ncc23)CC1.CC#N.

What is the InChIKey of acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is GUMDJKJVBGXJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF4N6O2.C2H3N/c1-19(35)31(45)43-14-12-42(13-15-43)30-23-16-39-28(22-5-2-4-20-6-7-24(37)26(34)25(20)22)27(38)29(23)40-32(41-30)46-18-33-9-3-11-44(33)17-21(36)8-10-33;1-2-3/h2,4-7,16,21H,1,3,8-15,17-18H2;1H3.

What are the key properties of acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?

acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 696.15 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[(6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 154644491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).