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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide

C33H37F3N6O4S — CID 167468757

About 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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide

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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide (PubChem CID 167468757) has the molecular formula C33H37F3N6O4S and a molecular weight of 670.76 g/mol. Its IUPAC name is 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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide.

Molecular Properties

• Compound Name: 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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide
• PubChem CID: 167468757
• Molecular Formula: C33H37F3N6O4S
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.25
• IUPAC Name: 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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(S(=O)(=O)NC)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H37F3N6O4S/c1-3-23-26(35)8-7-19-12-21(43)13-24(27(19)23)29-28(36)30-25(15-38-29)31(41-10-4-6-22(17-41)47(44,45)37-2)40-32(39-30)46-18-33-9-5-11-42(33)16-20(34)14-33/h7-8,12-13,15,20,22,37,43H,3-6,9-11,14,16-18H2,1-2H3/t20-,22?,33+/m1/s1
• InChIKey: USTPYDTUMIBMPL-SRRGBMCESA-N
• XLogP: 4.86
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide?

The IUPAC name of 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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide (CID 167468757) is 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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide.

What is the SMILES notation for 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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide?

The canonical SMILES for 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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(S(=O)(=O)NC)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide?

The InChIKey is USTPYDTUMIBMPL-SRRGBMCESA-N. The full InChI is InChI=1S/C33H37F3N6O4S/c1-3-23-26(35)8-7-19-12-21(43)13-24(27(19)23)29-28(36)30-25(15-38-29)31(41-10-4-6-22(17-41)47(44,45)37-2)40-32(39-30)46-18-33-9-5-11-42(33)16-20(34)14-33/h7-8,12-13,15,20,22,37,43H,3-6,9-11,14,16-18H2,1-2H3/t20-,22?,33+/m1/s1.

What are the key properties of 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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide?

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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide has a molecular weight of 670.76 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]pyrido[4,3-d]pyrimidin-4-yl]-N-methylpiperidine-3-sulfonamide is sourced from PubChem (CID 167468757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).