4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine

C34H29F5N6O — CID 176776233

About 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine

4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine (PubChem CID 176776233) has the molecular formula C34H29F5N6O and a molecular weight of 634.65 g/mol. Its IUPAC name is 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine
• PubChem CID: 176776233
• Molecular Formula: C34H29F5N6O
• Molecular Weight: 634.65 g/mol
• Exact Mass: 634.24
• IUPAC Name: 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine
• SMILES: [2H]C([2H])(Oc1nc(N2CC=CC[C@@H]3C2[C@H]3F)c2cnc(-c3cc(N)cc4cc(F)c(F)c(C#C)c34)c(F)c2n1)[C@@]12CCCN1C[C@H](F)C2
• InChI: InChI=1S/C34H29F5N6O/c1-2-20-25-17(11-24(36)26(20)37)10-19(40)12-22(25)29-28(39)30-23(14-41-29)32(45-9-4-3-6-21-27(38)31(21)45)43-33(42-30)46-16-34-7-5-8-44(34)15-18(35)13-34/h1,3-4,10-12,14,18,21,27,31H,5-9,13,15-16,40H2/t18-,21+,27+,31?,34+/m1/s1/i16D2
• InChIKey: UQYBSBXVSWVSIJ-ROKFPJQKSA-N
• XLogP: 5.88
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.65
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine?

The IUPAC name of 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine (CID 176776233) is 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine.

What is the SMILES notation for 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine?

The canonical SMILES for 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine is [2H]C([2H])(Oc1nc(N2CC=CC[C@@H]3C2[C@H]3F)c2cnc(-c3cc(N)cc4cc(F)c(F)c(C#C)c34)c(F)c2n1)[C@@]12CCCN1C[C@H](F)C2.

What is the InChIKey of 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine?

The InChIKey is UQYBSBXVSWVSIJ-ROKFPJQKSA-N. The full InChI is InChI=1S/C34H29F5N6O/c1-2-20-25-17(11-24(36)26(20)37)10-19(40)12-22(25)29-28(39)30-23(14-41-29)32(45-9-4-3-6-21-27(38)31(21)45)43-33(42-30)46-16-34-7-5-8-44(34)15-18(35)13-34/h1,3-4,10-12,14,18,21,27,31H,5-9,13,15-16,40H2/t18-,21+,27+,31?,34+/m1/s1/i16D2.

What are the key properties of 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine?

4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine has a molecular weight of 634.65 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(7R,8S)-8-fluoro-2-azabicyclo[5.1.0]oct-4-en-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6,7-difluoronaphthalen-2-amine is sourced from PubChem (CID 176776233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).