2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C32H39F3N6O2S — CID 170594167

About 2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170594167) has the molecular formula C32H39F3N6O2S and a molecular weight of 628.77 g/mol. Its IUPAC name is 2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170594167
• Molecular Formula: C32H39F3N6O2S
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.28
• IUPAC Name: 2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4ccc(F)c(S)c4C(C)C)ncc23)C1.FC1CC2(CCCN2)C1
• InChI: InChI=1S/C25H27F2N5O2S.C7H12FN/c1-6-18(33)32-10-9-14(12-32)31(4)24-16-11-28-21(20(27)22(16)29-25(30-24)34-5)15-7-8-17(26)23(35)19(15)13(2)3;8-6-4-7(5-6)2-1-3-9-7/h6-8,11,13-14,35H,1,9-10,12H2,2-5H3;6,9H,1-5H2
• InChIKey: FLNFFXUPRQOIFI-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 83.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 170594167) is 2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4ccc(F)c(S)c4C(C)C)ncc23)C1.FC1CC2(CCCN2)C1.

What is the InChIKey of 2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is FLNFFXUPRQOIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2S.C7H12FN/c1-6-18(33)32-10-9-14(12-32)31(4)24-16-11-28-21(20(27)22(16)29-25(30-24)34-5)15-7-8-17(26)23(35)19(15)13(2)3;8-6-4-7(5-6)2-1-3-9-7/h6-8,11,13-14,35H,1,9-10,12H2,2-5H3;6,9H,1-5H2.

What are the key properties of 2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 628.77 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-azaspiro[3.4]octane;1-[3-[[8-fluoro-7-(4-fluoro-2-propan-2-yl-3-sulfanylphenyl)-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170594167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).