N-[(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]prop-2-enamide

C38H37F2N7O3 — CID 175943154

About N-[(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]prop-2-enamide

N-[(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]prop-2-enamide (PubChem CID 175943154) has the molecular formula C38H37F2N7O3 and a molecular weight of 677.76 g/mol. Its IUPAC name is N-[(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]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(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]prop-2-enamide
• PubChem CID: 175943154
• Molecular Formula: C38H37F2N7O3
• Molecular Weight: 677.76 g/mol
• Exact Mass: 677.29
• IUPAC Name: N-[(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]prop-2-enamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC[C@](C)(C#N)C[C@@H](NC(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C38H37F2N7O3/c1-4-26-29(39)9-8-23-16-25(48)17-27(31(23)26)33-32(40)34-28(19-42-33)35(45-36(44-34)50-22-38-10-6-13-47(38)14-7-11-38)46-15-12-37(3,21-41)18-24(20-46)43-30(49)5-2/h1,5,8-9,16-17,19,24,48H,2,6-7,10-15,18,20,22H2,3H3,(H,43,49)/t24-,37+/m1/s1
• InChIKey: YWCADNFILZQQCB-KSPMJJNASA-N
• XLogP: 5.62
• TPSA: 127.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.76
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(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]prop-2-enamide?

The IUPAC name of N-[(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]prop-2-enamide (CID 175943154) is N-[(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]prop-2-enamide.

What is the SMILES notation for N-[(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]prop-2-enamide?

The canonical SMILES for N-[(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]prop-2-enamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC[C@](C)(C#N)C[C@@H](NC(=O)C=C)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of N-[(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]prop-2-enamide?

The InChIKey is YWCADNFILZQQCB-KSPMJJNASA-N. The full InChI is InChI=1S/C38H37F2N7O3/c1-4-26-29(39)9-8-23-16-25(48)17-27(31(23)26)33-32(40)34-28(19-42-33)35(45-36(44-34)50-22-38-10-6-13-47(38)14-7-11-38)46-15-12-37(3,21-41)18-24(20-46)43-30(49)5-2/h1,5,8-9,16-17,19,24,48H,2,6-7,10-15,18,20,22H2,3H3,(H,43,49)/t24-,37+/m1/s1.

What are the key properties of N-[(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]prop-2-enamide?

N-[(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]prop-2-enamide has a molecular weight of 677.76 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(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]prop-2-enamide is sourced from PubChem (CID 175943154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).