(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

C33H32F3N5O3 — CID 171099729

About (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 171099729) has the molecular formula C33H32F3N5O3 and a molecular weight of 603.65 g/mol. Its IUPAC name is (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• PubChem CID: 171099729
• Molecular Formula: C33H32F3N5O3
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.25
• IUPAC Name: (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• SMILES: CC#Cc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCC[C@@H](O)C3)c12
• InChI: InChI=1S/C33H32F3N5O3/c1-2-6-25-27-30(28(36)29(37-25)23-14-22(43)13-19-7-3-9-24(35)26(19)23)38-32(39-31(27)40-11-4-8-21(42)17-40)44-18-33-10-5-12-41(33)16-20(34)15-33/h3,7,9,13-14,20-21,42-43H,4-5,8,10-12,15-18H2,1H3/t20-,21-,33+/m1/s1
• InChIKey: OXGJETXWBXQCNU-DIMBFDALSA-N
• XLogP: 5.12
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The IUPAC name of (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (CID 171099729) is (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

What is the SMILES notation for (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The canonical SMILES for (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is CC#Cc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCC[C@@H](O)C3)c12.

What is the InChIKey of (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The InChIKey is OXGJETXWBXQCNU-DIMBFDALSA-N. The full InChI is InChI=1S/C33H32F3N5O3/c1-2-6-25-27-30(28(36)29(37-25)23-14-22(43)13-19-7-3-9-24(35)26(19)23)38-32(39-31(27)40-11-4-8-21(42)17-40)44-18-33-10-5-12-41(33)16-20(34)15-33/h3,7,9,13-14,20-21,42-43H,4-5,8,10-12,15-18H2,1H3/t20-,21-,33+/m1/s1.

What are the key properties of (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

(3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 603.65 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 171099729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).