(E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C38H43ClF5N7O4 — CID 171828479

About (E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

(E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 171828479) has the molecular formula C38H43ClF5N7O4 and a molecular weight of 792.25 g/mol. Its IUPAC name is (E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: (E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 171828479
• Molecular Formula: C38H43ClF5N7O4
• Molecular Weight: 792.25 g/mol
• Exact Mass: 791.30
• IUPAC Name: (E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc(N2CCN(C(=O)/C=C/CN3[C@@H]4CC[C@H]3COC4)C3(COC3)C2)c2cnc(-c3cccc(Cl)c3C(F)(F)F)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C31H31ClF4N6O4.C7H12FN/c1-44-29-38-27-21(12-37-26(25(27)33)20-4-2-5-22(32)24(20)31(34,35)36)28(39-29)40-10-11-42(30(15-40)16-46-17-30)23(43)6-3-9-41-18-7-8-19(41)14-45-13-18;8-6-4-7-2-1-3-9(7)5-6/h2-6,12,18-19H,7-11,13-17H2,1H3;6-7H,1-5H2/b6-3+;/t18-,19+
• InChIKey: SBNLXJPQNJNQBW-GZGNYIIUSA-N
• XLogP: 5.54
• TPSA: 96.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.25
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of (E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 171828479) is (E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for (E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for (E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc(N2CCN(C(=O)/C=C/CN3[C@@H]4CC[C@H]3COC4)C3(COC3)C2)c2cnc(-c3cccc(Cl)c3C(F)(F)F)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of (E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is SBNLXJPQNJNQBW-GZGNYIIUSA-N. The full InChI is InChI=1S/C31H31ClF4N6O4.C7H12FN/c1-44-29-38-27-21(12-37-26(25(27)33)20-4-2-5-22(32)24(20)31(34,35)36)28(39-29)40-10-11-42(30(15-40)16-46-17-30)23(43)6-3-9-41-18-7-8-19(41)14-45-13-18;8-6-4-7-2-1-3-9(7)5-6/h2-6,12,18-19H,7-11,13-17H2,1H3;6-7H,1-5H2/b6-3+;/t18-,19+;.

What are the key properties of (E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

(E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 792.25 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[8-[7-[3-chloro-2-(trifluoromethyl)phenyl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 171828479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).