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

C35H36F3N5O3 — CID 171099682

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

(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 171099682) has the molecular formula C35H36F3N5O3 and a molecular weight of 631.70 g/mol. Its IUPAC name is (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• PubChem CID: 171099682
• Molecular Formula: C35H36F3N5O3
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.28
• IUPAC Name: (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• SMILES: CC#Cc1nc(-c2cc(O)cc3ccc(F)c(CC)c23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCC[C@H](O)C3)c12
• InChI: InChI=1S/C35H36F3N5O3/c1-3-7-27-29-32(30(38)31(39-27)25-15-23(45)14-20-9-10-26(37)24(4-2)28(20)25)40-34(41-33(29)42-12-5-8-22(44)18-42)46-19-35-11-6-13-43(35)17-21(36)16-35/h9-10,14-15,21-22,44-45H,4-6,8,11-13,16-19H2,1-2H3/t21-,22+,35+/m1/s1
• InChIKey: ZEWDEGBXNQEKMM-IDFSAFHHSA-N
• XLogP: 5.68
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• 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	5.68
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 (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol?

The IUPAC name of (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (CID 171099682) is (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

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

The canonical SMILES for (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is CC#Cc1nc(-c2cc(O)cc3ccc(F)c(CC)c23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCC[C@H](O)C3)c12.

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

The InChIKey is ZEWDEGBXNQEKMM-IDFSAFHHSA-N. The full InChI is InChI=1S/C35H36F3N5O3/c1-3-7-27-29-32(30(38)31(39-27)25-15-23(45)14-20-9-10-26(37)24(4-2)28(20)25)40-34(41-33(29)42-12-5-8-22(44)18-42)46-19-35-11-6-13-43(35)17-21(36)16-35/h9-10,14-15,21-22,44-45H,4-6,8,11-13,16-19H2,1-2H3/t21-,22+,35+/m1/s1.

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

(3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 631.70 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 171099682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).