(3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)

C36H33F9N6O7 — CID 174231631

About (3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)

(3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 174231631) has the molecular formula C36H33F9N6O7 and a molecular weight of 832.68 g/mol. Its IUPAC name is (3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 174231631
• Molecular Formula: C36H33F9N6O7
• Molecular Weight: 832.68 g/mol
• Exact Mass: 832.23
• IUPAC Name: (3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H](N)C[C@@H](O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C32H31F3N6O3.2C2HF3O2/c1-2-22-25(34)5-4-17-8-20(42)10-23(26(17)22)28-27(35)29-24(12-37-28)30(40-14-19(36)9-21(43)15-40)39-31(38-29)44-16-32-6-3-7-41(32)13-18(33)11-32;2*3-2(4,5)1(6)7/h1,4-5,8,10,12,18-19,21,42-43H,3,6-7,9,11,13-16,36H2;2*(H,6,7)/t18-,19+,21-,32+;;/m1../s1
• InChIKey: OBWFPODCYLFPKZ-OHNONFIMSA-N
• XLogP: 4.93
• TPSA: 195.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid) (CID 174231631) is (3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid) is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@@H](N)C[C@@H](O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OBWFPODCYLFPKZ-OHNONFIMSA-N. The full InChI is InChI=1S/C32H31F3N6O3.2C2HF3O2/c1-2-22-25(34)5-4-17-8-20(42)10-23(26(17)22)28-27(35)29-24(12-37-28)30(40-14-19(36)9-21(43)15-40)39-31(38-29)44-16-32-6-3-7-41(32)13-18(33)11-32;2*3-2(4,5)1(6)7/h1,4-5,8,10,12,18-19,21,42-43H,3,6-7,9,11,13-16,36H2;2*(H,6,7)/t18-,19+,21-,32+;;/m1../s1.

What are the key properties of (3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid)?

(3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 832.68 g/mol, XLogP of 4.93, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 174231631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).