2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

C38H43ClF2N8O3 — CID 169127808

About 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169127808) has the molecular formula C38H43ClF2N8O3 and a molecular weight of 733.26 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169127808
• Molecular Formula: C38H43ClF2N8O3
• Molecular Weight: 733.26 g/mol
• Exact Mass: 732.31
• IUPAC Name: 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1c(Cl)cccc1-c1ncc2c(N3CCN(C(=O)/C=C/CN4[C@@H]5CC[C@H]4COC5)[C@@H](CC#N)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F
• InChI: InChI=1S/C38H43ClF2N8O3/c1-24-29(5-2-6-31(24)39)34-33(41)35-30(18-43-34)36(45-37(44-35)52-23-38-11-4-13-47(38)19-25(40)17-38)46-15-16-49(26(20-46)10-12-42)32(50)7-3-14-48-27-8-9-28(48)22-51-21-27/h2-3,5-7,18,25-28H,4,8-11,13-17,19-23H2,1H3/b7-3+/t25-,26+,27-,28+,38+/m1/s1
• InChIKey: KWLCMCOMOLNDTO-GIUYDDRMSA-N
• XLogP: 5.10
• TPSA: 110.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.26
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (CID 169127808) is 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is Cc1c(Cl)cccc1-c1ncc2c(N3CCN(C(=O)/C=C/CN4[C@@H]5CC[C@H]4COC5)[C@@H](CC#N)C3)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2c1F.

What is the InChIKey of 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is KWLCMCOMOLNDTO-GIUYDDRMSA-N. The full InChI is InChI=1S/C38H43ClF2N8O3/c1-24-29(5-2-6-31(24)39)34-33(41)35-30(18-43-34)36(45-37(44-35)52-23-38-11-4-13-47(38)19-25(40)17-38)46-15-16-49(26(20-46)10-12-42)32(50)7-3-14-48-27-8-9-28(48)22-51-21-27/h2-3,5-7,18,25-28H,4,8-11,13-17,19-23H2,1H3/b7-3+/t25-,26+,27-,28+,38+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 733.26 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(3-chloro-2-methylphenyl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).