1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one

C34H33F4N5O3 — CID 172546847

About 1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 172546847) has the molecular formula C34H33F4N5O3 and a molecular weight of 635.66 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 172546847
• Molecular Formula: C34H33F4N5O3
• Molecular Weight: 635.66 g/mol
• Exact Mass: 635.25
• IUPAC Name: 1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(F)c45)ncc23)C[C@H]1C
• InChI: InChI=1S/C34H33F4N5O3/c1-3-26(45)43-10-7-20(11-18(43)2)30-24-15-39-31(23-13-22(44)12-19-5-6-25(36)28(37)27(19)23)29(38)32(24)41-33(40-30)46-17-34-8-4-9-42(34)16-21(35)14-34/h3,5-6,12-13,15,18,20-21,44H,1,4,7-11,14,16-17H2,2H3/t18-,20?,21?,34?/m1/s1
• InChIKey: FFTNRZDZPFKDOY-PJPNEFADSA-N
• XLogP: 6.20
• TPSA: 91.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.66
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one (CID 172546847) is 1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2nc(OCC34CCCN3CC(F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(F)c45)ncc23)C[C@H]1C.

What is the InChIKey of 1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one?

The InChIKey is FFTNRZDZPFKDOY-PJPNEFADSA-N. The full InChI is InChI=1S/C34H33F4N5O3/c1-3-26(45)43-10-7-20(11-18(43)2)30-24-15-39-31(23-13-22(44)12-19-5-6-25(36)28(37)27(19)23)29(38)32(24)41-33(40-30)46-17-34-8-4-9-42(34)16-21(35)14-34/h3,5-6,12-13,15,18,20-21,44H,1,4,7-11,14,16-17H2,2H3/t18-,20?,21?,34?/m1/s1.

What are the key properties of 1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 635.66 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172546847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).