acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C37H39ClF4N8O2 — CID 172577087

About acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 172577087) has the molecular formula C37H39ClF4N8O2 and a molecular weight of 739.22 g/mol. Its IUPAC name is acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 172577087
• Molecular Formula: C37H39ClF4N8O2
• Molecular Weight: 739.22 g/mol
• Exact Mass: 738.28
• IUPAC Name: acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CC#N.COc1nc(N2CCN(C(=O)/C(F)=C/C3CCN3)CC2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C28H24ClF3N6O2.C7H12FN.C2H3N/c1-40-28-35-25-18(14-34-24(23(25)32)17-4-2-3-15-5-6-19(30)22(29)21(15)17)26(36-28)37-9-11-38(12-10-37)27(39)20(31)13-16-7-8-33-16;8-6-4-7-2-1-3-9(7)5-6;1-2-3/h2-6,13-14,16,33H,7-12H2,1H3;6-7H,1-5H2;1H3/b20-13-
• InChIKey: YAUZGXKQTJSZGT-FVMSOQQSSA-N
• XLogP: 6.37
• TPSA: 110.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.22
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 172577087) is acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

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

The canonical SMILES for acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC#N.COc1nc(N2CCN(C(=O)/C(F)=C/C3CCN3)CC2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1.FC1CC2CCCN2C1.

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

The InChIKey is YAUZGXKQTJSZGT-FVMSOQQSSA-N. The full InChI is InChI=1S/C28H24ClF3N6O2.C7H12FN.C2H3N/c1-40-28-35-25-18(14-34-24(23(25)32)17-4-2-3-15-5-6-19(30)22(29)21(15)17)26(36-28)37-9-11-38(12-10-37)27(39)20(31)13-16-7-8-33-16;8-6-4-7-2-1-3-9(7)5-6;1-2-3/h2-6,13-14,16,33H,7-12H2,1H3;6-7H,1-5H2;1H3/b20-13-;;.

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

acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 739.22 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;(Z)-3-(azetidin-2-yl)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 172577087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).