2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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

C38H40F6N8O3 — CID 169127980

About 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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 169127980) has the molecular formula C38H40F6N8O3 and a molecular weight of 770.78 g/mol. Its IUPAC name is 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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: 169127980
• Molecular Formula: C38H40F6N8O3
• Molecular Weight: 770.78 g/mol
• Exact Mass: 770.31
• IUPAC Name: 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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: N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc(F)c4C(F)(F)F)ncc23)CCN1C(=O)/C=C/CN1[C@@H]2CC[C@H]1COC2
• InChI: InChI=1S/C38H40F6N8O3/c39-23-16-37(10-3-12-50(37)18-23)22-55-36-47-34-28(17-46-33(32(34)41)27-4-1-5-29(40)31(27)38(42,43)44)35(48-36)49-14-15-52(24(19-49)9-11-45)30(53)6-2-13-51-25-7-8-26(51)21-54-20-25/h1-2,4-6,17,23-26H,3,7-10,12-16,18-22H2/b6-2+/t23-,24+,25-,26+,37+/m1/s1
• InChIKey: ZIIUCLFSHUAWRO-VHUQNNMUSA-N
• XLogP: 5.29
• TPSA: 110.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.78
LogP ≤ 5	5.29
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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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 169127980) is 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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 N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc(F)c4C(F)(F)F)ncc23)CCN1C(=O)/C=C/CN1[C@@H]2CC[C@H]1COC2.

What is the InChIKey of 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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 ZIIUCLFSHUAWRO-VHUQNNMUSA-N. The full InChI is InChI=1S/C38H40F6N8O3/c39-23-16-37(10-3-12-50(37)18-23)22-55-36-47-34-28(17-46-33(32(34)41)27-4-1-5-29(40)31(27)38(42,43)44)35(48-36)49-14-15-52(24(19-49)9-11-45)30(53)6-2-13-51-25-7-8-26(51)21-54-20-25/h1-2,4-6,17,23-26H,3,7-10,12-16,18-22H2/b6-2+/t23-,24+,25-,26+,37+/m1/s1.

What are the key properties of 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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 770.78 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]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 169127980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).