5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C₃₅H₃₆F₃N₅O₃ — CID 171767128

About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171767128) has the molecular formula C₃₅H₃₆F₃N₅O₃ and a molecular weight of 631.70 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 171767128
• Molecular Formula: C₃₅H₃₆F₃N₅O₃
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.28
• IUPAC Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6(CCC67CCO7)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H36F3N5O3/c1-2-23-26(37)5-4-20-12-22(44)13-24(27(20)23)29-28(38)30-25(15-39-29)31(42-17-33(18-42)7-8-35(33)9-11-46-35)41-32(40-30)45-19-34-6-3-10-43(34)16-21(36)14-34/h4-5,12-13,15,21,44H,2-3,6-11,14,16-19H2,1H3/t21-,34+,35?/m1/s1
• InChIKey: VAVPCTPJLWRFPS-BLZQAJARSA-N
• XLogP: 6.11
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171767128) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6(CCC67CCO7)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is VAVPCTPJLWRFPS-BLZQAJARSA-N. The full InChI is InChI=1S/C35H36F3N5O3/c1-2-23-26(37)5-4-20-12-22(44)13-24(27(20)23)29-28(38)30-25(15-39-29)31(42-17-33(18-42)7-8-35(33)9-11-46-35)41-32(40-30)45-19-34-6-3-10-43(34)16-21(36)14-34/h4-5,12-13,15,21,44H,2-3,6-11,14,16-19H2,1H3/t21-,34+,35?/m1/s1.

What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 631.70 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(3-oxa-7-azadispiro[3.0.35.24]decan-7-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171767128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171767128 — identifiers, structure, computed properties (public domain)

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