3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide

C39H37F2N7O4 — CID 174053642

About 3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide

3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide (PubChem CID 174053642) has the molecular formula C39H37F2N7O4 and a molecular weight of 705.77 g/mol. Its IUPAC name is 3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide
• PubChem CID: 174053642
• Molecular Formula: C39H37F2N7O4
• Molecular Weight: 705.77 g/mol
• Exact Mass: 705.29
• IUPAC Name: 3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC[C@@](C)(C#N)C[C@H](C=CC(=O)NC=O)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C39H37F2N7O4/c1-3-27-30(40)8-7-25-16-26(50)17-28(32(25)27)34-33(41)35-29(19-43-34)36(46-37(45-35)52-22-39-10-4-13-48(39)14-5-11-39)47-15-12-38(2,21-42)18-24(20-47)6-9-31(51)44-23-49/h1,6-9,16-17,19,23-24,50H,4-5,10-15,18,20,22H2,2H3,(H,44,49,51)/t24-,38+/m0/s1
• InChIKey: RJWFXMDZXUJWHE-FKEHTHLJSA-N
• XLogP: 5.39
• TPSA: 144.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.77
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide?

The IUPAC name of 3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide (CID 174053642) is 3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide.

What is the SMILES notation for 3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide?

The canonical SMILES for 3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC[C@@](C)(C#N)C[C@H](C=CC(=O)NC=O)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide?

The InChIKey is RJWFXMDZXUJWHE-FKEHTHLJSA-N. The full InChI is InChI=1S/C39H37F2N7O4/c1-3-27-30(40)8-7-25-16-26(50)17-28(32(25)27)34-33(41)35-29(19-43-34)36(46-37(45-35)52-22-39-10-4-13-48(39)14-5-11-39)47-15-12-38(2,21-42)18-24(20-47)6-9-31(51)44-23-49/h1,6-9,16-17,19,23-24,50H,4-5,10-15,18,20,22H2,2H3,(H,44,49,51)/t24-,38+/m0/s1.

What are the key properties of 3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide?

3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide has a molecular weight of 705.77 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S)-5-cyano-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylazepan-3-yl]-N-formylprop-2-enamide is sourced from PubChem (CID 174053642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).